N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide

C27H32ClN3O3 — CID 69488576

IUPACN-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)C1Oc2ccc(Cl)cc2C(C(=O)NC(C)(C)C)N(CCc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C27H32ClN3O3/c1-16(2)24-26(33)31(13-12-17-15-29-21-9-7-6-8-19(17)21)23(25(32)30-27(3,4)5)20-14-18(28)10-11-22(20)34-24/h6-11,14-16,23-24,29H,12-13H2,1-5H3,(H,30,32)
InChIKeyNQHAIIUIENYBOB-UHFFFAOYSA-N
MW482.02 g/mol
LogP5.27
Rot. Bonds5

About N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide

N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 69488576) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID69488576
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC NameN-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)C1Oc2ccc(Cl)cc2C(C(=O)NC(C)(C)C)N(CCc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C27H32ClN3O3/c1-16(2)24-26(33)31(13-12-17-15-29-21-9-7-6-8-19(17)21)23(25(32)30-27(3,4)5)20-14-18(28)10-11-22(20)34-24/h6-11,14-16,23-24,29H,12-13H2,1-5H3,(H,30,32)
InChIKeyNQHAIIUIENYBOB-UHFFFAOYSA-N
XLogP5.27
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide (CID 69488576) is N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide is CC(C)C1Oc2ccc(Cl)cc2C(C(=O)NC(C)(C)C)N(CCc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is NQHAIIUIENYBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-16(2)24-26(33)31(13-12-17-15-29-21-9-7-6-8-19(17)21)23(25(32)30-27(3,4)5)20-14-18(28)10-11-22(20)34-24/h6-11,14-16,23-24,29H,12-13H2,1-5H3,(H,30,32).
What are the key properties of N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 482.02 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-chloro-4-[2-(1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 69488576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).