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

C29H40BrClN4O6 — CID 177330570

IUPACtert-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
SMILESCC1(NC(=O)OCC[C@H]2C[C@H]2c2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)COCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H40BrClN4O6/c1-28(2,3)41-27(37)34-9-12-38-17-29(4,16-34)33-26(36)40-11-8-18-13-19(18)24-21(31)14-22-20(25(24)30)15-32-35(22)23-7-5-6-10-39-23/h14-15,18-19,23H,5-13,16-17H2,1-4H3,(H,33,36)/t18-,19+,23?,29?/m0/s1
InChIKeyPYPSKHQPESUUGS-ZBAGLSMISA-N
MW656.02 g/mol
LogP6.40
Rot. Bonds6

About 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

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 (PubChem CID 177330570) has the molecular formula C29H40BrClN4O6 and a molecular weight of 656.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID177330570
Molecular FormulaC29H40BrClN4O6
Molecular Weight656.02 g/mol
Exact Mass654.18
IUPAC Nametert-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
SMILESCC1(NC(=O)OCC[C@H]2C[C@H]2c2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)COCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H40BrClN4O6/c1-28(2,3)41-27(37)34-9-12-38-17-29(4,16-34)33-26(36)40-11-8-18-13-19(18)24-21(31)14-22-20(25(24)30)15-32-35(22)23-7-5-6-10-39-23/h14-15,18-19,23H,5-13,16-17H2,1-4H3,(H,33,36)/t18-,19+,23?,29?/m0/s1
InChIKeyPYPSKHQPESUUGS-ZBAGLSMISA-N
XLogP6.40
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.02
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(NC(=O)OCC[C@H]2C[C@H]2c2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)COCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is PYPSKHQPESUUGS-ZBAGLSMISA-N. The full InChI is InChI=1S/C29H40BrClN4O6/c1-28(2,3)41-27(37)34-9-12-38-17-29(4,16-34)33-26(36)40-11-8-18-13-19(18)24-21(31)14-22-20(25(24)30)15-32-35(22)23-7-5-6-10-39-23/h14-15,18-19,23H,5-13,16-17H2,1-4H3,(H,33,36)/t18-,19+,23?,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 656.02 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177330570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).