benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C50H60BrCl2N6O10+ — CID 159754761

IUPACbenzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)cc3c2OCCN3C(=O)OCc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(OCC1=CC=C[C+]=C1)N1CCOc2c(Br)cc(Cl)cc21
InChIInChI=1S/C25H30ClN3O5.C16H12BrClNO3.C9H18N2O2/c1-25(2,3)34-23(30)28-11-9-27(10-12-28)20-15-19(26)16-21-22(20)32-14-13-29(21)24(31)33-17-18-7-5-4-6-8-18;17-13-8-12(18)9-14-15(13)21-7-6-19(14)16(20)22-10-11-4-2-1-3-5-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-8,15-16H,9-14,17H2,1-3H3;1-2,4-5,8-9H,6-7,10H2;10H,4-7H2,1-3H3/q;+1;
InChIKeyNECPRZQPSUFDJR-UHFFFAOYSA-N
MW1055.87 g/mol
LogP10.05
Rot. Bonds5

About benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate

benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 159754761) has the molecular formula C50H60BrCl2N6O10+ and a molecular weight of 1055.87 g/mol. Its IUPAC name is benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID159754761
Molecular FormulaC50H60BrCl2N6O10+
Molecular Weight1055.87 g/mol
Exact Mass1053.29
IUPAC Namebenzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)cc3c2OCCN3C(=O)OCc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(OCC1=CC=C[C+]=C1)N1CCOc2c(Br)cc(Cl)cc21
InChIInChI=1S/C25H30ClN3O5.C16H12BrClNO3.C9H18N2O2/c1-25(2,3)34-23(30)28-11-9-27(10-12-28)20-15-19(26)16-21-22(20)32-14-13-29(21)24(31)33-17-18-7-5-4-6-8-18;17-13-8-12(18)9-14-15(13)21-7-6-19(14)16(20)22-10-11-4-2-1-3-5-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-8,15-16H,9-14,17H2,1-3H3;1-2,4-5,8-9H,6-7,10H2;10H,4-7H2,1-3H3/q;+1;
InChIKeyNECPRZQPSUFDJR-UHFFFAOYSA-N
XLogP10.05
TPSA151.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.87
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 22557211
benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 69056945
tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate
CID 159203012
benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 86287947
benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 178053667
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
CID 159340031
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158804700
benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060080
tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate
CID 58743870
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016

Frequently Asked Questions

What is the IUPAC name of benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 159754761) is benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Cl)cc3c2OCCN3C(=O)OCc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(OCC1=CC=C[C+]=C1)N1CCOc2c(Br)cc(Cl)cc21.
What is the InChIKey of benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is NECPRZQPSUFDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O5.C16H12BrClNO3.C9H18N2O2/c1-25(2,3)34-23(30)28-11-9-27(10-12-28)20-15-19(26)16-21-22(20)32-14-13-29(21)24(31)33-17-18-7-5-4-6-8-18;17-13-8-12(18)9-14-15(13)21-7-6-19(14)16(20)22-10-11-4-2-1-3-5-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-8,15-16H,9-14,17H2,1-3H3;1-2,4-5,8-9H,6-7,10H2;10H,4-7H2,1-3H3/q;+1;.
What are the key properties of benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 1055.87 g/mol, XLogP of 10.05, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 159754761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).