tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate

C28H40BrClN4O5 — CID 171613391

IUPACtert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@](C)(NC(=O)OCCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1
InChIInChI=1S/C28H40BrClN4O5/c1-27(2,3)39-26(36)33-13-7-6-12-28(4,18-33)32-25(35)38-15-9-10-19-21(30)16-22-20(24(19)29)17-31-34(22)23-11-5-8-14-37-23/h16-17,23H,5-15,18H2,1-4H3,(H,32,35)/t23?,28-/m1/s1
InChIKeyDEKCSPJMFLYNHH-GBAZGAGXSA-N
MW628.01 g/mol
LogP6.99
Rot. Bonds6

About tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate

tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate (PubChem CID 171613391) has the molecular formula C28H40BrClN4O5 and a molecular weight of 628.01 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate
PubChem CID171613391
Molecular FormulaC28H40BrClN4O5
Molecular Weight628.01 g/mol
Exact Mass626.19
IUPAC Nametert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@](C)(NC(=O)OCCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1
InChIInChI=1S/C28H40BrClN4O5/c1-27(2,3)39-26(36)33-13-7-6-12-28(4,18-33)32-25(35)38-15-9-10-19-21(30)16-22-20(24(19)29)17-31-34(22)23-11-5-8-14-37-23/h16-17,23H,5-15,18H2,1-4H3,(H,32,35)/t23?,28-/m1/s1
InChIKeyDEKCSPJMFLYNHH-GBAZGAGXSA-N
XLogP6.99
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.01
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate
CID 171613467
tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate
CID 177285066
tert-butyl 6-[2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethoxycarbonylamino]-6-methyl-1,4-oxazepane-4-carboxylate
CID 177330570
tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate
CID 171613105
tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 171613473
tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate
CID 177330045
tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 171613116
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-amine
CID 171613484
tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate
CID 171613400
tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate
CID 171613149
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
CID 171613449
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate (CID 171613391) is tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@](C)(NC(=O)OCCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate?
The InChIKey is DEKCSPJMFLYNHH-GBAZGAGXSA-N. The full InChI is InChI=1S/C28H40BrClN4O5/c1-27(2,3)39-26(36)33-13-7-6-12-28(4,18-33)32-25(35)38-15-9-10-19-21(30)16-22-20(24(19)29)17-31-34(22)23-11-5-8-14-37-23/h16-17,23H,5-15,18H2,1-4H3,(H,32,35)/t23?,28-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate?
tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate has a molecular weight of 628.01 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate is sourced from PubChem (CID 171613391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).