N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide

C28H36ClN3O2 — CID 58080571

IUPACN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1cccc2cc[nH]c12
InChIInChI=1S/C28H36ClN3O2/c1-19(2)17-32(18-21-13-23-7-4-5-12-34-27(23)25(29)14-21)28(33)20(3)15-30-16-24-9-6-8-22-10-11-31-26(22)24/h6,8-11,13-14,19-20,30-31H,4-5,7,12,15-18H2,1-3H3
InChIKeyOHVIUJYTQVFTFC-UHFFFAOYSA-N
MW482.07 g/mol
LogP5.95
Rot. Bonds9

About N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide

N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 58080571) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID58080571
Molecular FormulaC28H36ClN3O2
Molecular Weight482.07 g/mol
Exact Mass481.25
IUPAC NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1cccc2cc[nH]c12
InChIInChI=1S/C28H36ClN3O2/c1-19(2)17-32(18-21-13-23-7-4-5-12-34-27(23)25(29)14-21)28(33)20(3)15-30-16-24-9-6-8-22-10-11-31-26(22)24/h6,8-11,13-14,19-20,30-31H,4-5,7,12,15-18H2,1-3H3
InChIKeyOHVIUJYTQVFTFC-UHFFFAOYSA-N
XLogP5.95
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide (CID 58080571) is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide is CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1cccc2cc[nH]c12.
What is the InChIKey of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is OHVIUJYTQVFTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2/c1-19(2)17-32(18-21-13-23-7-4-5-12-34-27(23)25(29)14-21)28(33)20(3)15-30-16-24-9-6-8-22-10-11-31-26(22)24/h6,8-11,13-14,19-20,30-31H,4-5,7,12,15-18H2,1-3H3.
What are the key properties of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide?
N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 482.07 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-3-(1H-indol-7-ylmethylamino)-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 58080571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).