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

C29H36ClN3O3 — CID 58080502

IUPACN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CN(Cc2cccc3[nH]ccc23)CCO1
InChIInChI=1S/C29H36ClN3O3/c1-20(2)16-33(17-21-14-22-6-3-4-12-36-28(22)25(30)15-21)29(34)27-19-32(11-13-35-27)18-23-7-5-8-26-24(23)9-10-31-26/h5,7-10,14-15,20,27,31H,3-4,6,11-13,16-19H2,1-2H3
InChIKeyKSSVWQLBAPLEAC-UHFFFAOYSA-N
MW510.08 g/mol
LogP5.42
Rot. Bonds7

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

N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 58080502) has the molecular formula C29H36ClN3O3 and a molecular weight of 510.08 g/mol. Its IUPAC name is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
PubChem CID58080502
Molecular FormulaC29H36ClN3O3
Molecular Weight510.08 g/mol
Exact Mass509.24
IUPAC NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CN(Cc2cccc3[nH]ccc23)CCO1
InChIInChI=1S/C29H36ClN3O3/c1-20(2)16-33(17-21-14-22-6-3-4-12-36-28(22)25(30)15-21)29(34)27-19-32(11-13-35-27)18-23-7-5-8-26-24(23)9-10-31-26/h5,7-10,14-15,20,27,31H,3-4,6,11-13,16-19H2,1-2H3
InChIKeyKSSVWQLBAPLEAC-UHFFFAOYSA-N
XLogP5.42
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide (CID 58080502) is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide.
What is the SMILES notation for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The canonical SMILES for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CN(Cc2cccc3[nH]ccc23)CCO1.
What is the InChIKey of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The InChIKey is KSSVWQLBAPLEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O3/c1-20(2)16-33(17-21-14-22-6-3-4-12-36-28(22)25(30)15-21)29(34)27-19-32(11-13-35-27)18-23-7-5-8-26-24(23)9-10-31-26/h5,7-10,14-15,20,27,31H,3-4,6,11-13,16-19H2,1-2H3.
What are the key properties of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 510.08 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]-4-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 58080502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).