tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane

C62H74F2N14O12 — CID 172971360

IUPACtert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N/N=C(\NNC(=O)OC(C)(C)C)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.CC(C)(C)OC(=O)N1C=NN=C(c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)N1
InChIInChI=1S/C32H38FN7O7.C28H28FN7O5.2CH4/c1-31(2,3)46-29(44)37-35-26(36-38-30(45)47-32(4,5)6)20-12-13-22(33)23-21(18-34-24(20)23)25(41)28(43)40-16-14-39(15-17-40)27(42)19-10-8-7-9-11-19;1-28(2,3)41-27(40)36-16-31-32-24(33-36)18-9-10-20(29)21-19(15-30-22(18)21)23(37)26(39)35-13-11-34(12-14-35)25(38)17-7-5-4-6-8-17;;/h7-13,18,34H,14-17H2,1-6H3,(H,35,36)(H,37,44)(H,38,45);4-10,15-16,30H,11-14H2,1-3H3,(H,32,33);2*1H4
InChIKeyMJCQGMMIJMQDOD-UHFFFAOYSA-N
MW1245.36 g/mol
LogP7.88
Rot. Bonds9

About tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane

tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane (PubChem CID 172971360) has the molecular formula C62H74F2N14O12 and a molecular weight of 1245.36 g/mol. Its IUPAC name is tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane
PubChem CID172971360
Molecular FormulaC62H74F2N14O12
Molecular Weight1245.36 g/mol
Exact Mass1244.56
IUPAC Nametert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N/N=C(\NNC(=O)OC(C)(C)C)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.CC(C)(C)OC(=O)N1C=NN=C(c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)N1
InChIInChI=1S/C32H38FN7O7.C28H28FN7O5.2CH4/c1-31(2,3)46-29(44)37-35-26(36-38-30(45)47-32(4,5)6)20-12-13-22(33)23-21(18-34-24(20)23)25(41)28(43)40-16-14-39(15-17-40)27(42)19-10-8-7-9-11-19;1-28(2,3)41-27(40)36-16-31-32-24(33-36)18-9-10-20(29)21-19(15-30-22(18)21)23(37)26(39)35-13-11-34(12-14-35)25(38)17-7-5-4-6-8-17;;/h7-13,18,34H,14-17H2,1-6H3,(H,35,36)(H,37,44)(H,38,45);4-10,15-16,30H,11-14H2,1-3H3,(H,32,33);2*1H4
InChIKeyMJCQGMMIJMQDOD-UHFFFAOYSA-N
XLogP7.88
TPSA314.30 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001245.36
LogP ≤ 57.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane with MolForge

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Launch Full Analysis

Related Compounds

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N'-bis(methylamino)-1H-indole-7-carboximidamide
CID 72506343
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-3-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507824
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
CID 72503299
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
CID 10186186
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506250
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-prop-2-enyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507831
N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide
CID 142107599
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate
CID 87993335
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852096

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane?
The IUPAC name of tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane (CID 172971360) is tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane.
What is the SMILES notation for tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane?
The canonical SMILES for tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane is C.C.CC(C)(C)OC(=O)N/N=C(\NNC(=O)OC(C)(C)C)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.CC(C)(C)OC(=O)N1C=NN=C(c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)N1.
What is the InChIKey of tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane?
The InChIKey is MJCQGMMIJMQDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O7.C28H28FN7O5.2CH4/c1-31(2,3)46-29(44)37-35-26(36-38-30(45)47-32(4,5)6)20-12-13-22(33)23-21(18-34-24(20)23)25(41)28(43)40-16-14-39(15-17-40)27(42)19-10-8-7-9-11-19;1-28(2,3)41-27(40)36-16-31-32-24(33-36)18-9-10-20(29)21-19(15-30-22(18)21)23(37)26(39)35-13-11-34(12-14-35)25(38)17-7-5-4-6-8-17;;/h7-13,18,34H,14-17H2,1-6H3,(H,35,36)(H,37,44)(H,38,45);4-10,15-16,30H,11-14H2,1-3H3,(H,32,33);2*1H4.
What are the key properties of tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane?
tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane has a molecular weight of 1245.36 g/mol, XLogP of 7.88, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(Z)-C-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]amino]carbamate;tert-butyl 6-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4,5-tetrazine-2-carboxylate;methane is sourced from PubChem (CID 172971360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).