N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide

C31H33N5O2 — CID 123261692

IUPACN-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide
SMILESCC(c1ccc2c(c1)N=CC(C(=O)Nc1cccc3c1cnn3Cc1ccccc1)CC2)N1CCOCC1
InChIInChI=1S/C31H33N5O2/c1-22(35-14-16-38-17-15-35)25-12-10-24-11-13-26(19-32-29(24)18-25)31(37)34-28-8-5-9-30-27(28)20-33-36(30)21-23-6-3-2-4-7-23/h2-10,12,18-20,22,26H,11,13-17,21H2,1H3,(H,34,37)
InChIKeyUJIUOFKIZWSXLS-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.38
Rot. Bonds6

About N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide

N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide (PubChem CID 123261692) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide
PubChem CID123261692
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC NameN-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide
SMILESCC(c1ccc2c(c1)N=CC(C(=O)Nc1cccc3c1cnn3Cc1ccccc1)CC2)N1CCOCC1
InChIInChI=1S/C31H33N5O2/c1-22(35-14-16-38-17-15-35)25-12-10-24-11-13-26(19-32-29(24)18-25)31(37)34-28-8-5-9-30-27(28)20-33-36(30)21-23-6-3-2-4-7-23/h2-10,12,18-20,22,26H,11,13-17,21H2,1H3,(H,34,37)
InChIKeyUJIUOFKIZWSXLS-UHFFFAOYSA-N
XLogP5.38
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide?
The IUPAC name of N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide (CID 123261692) is N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide.
What is the SMILES notation for N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide?
The canonical SMILES for N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide is CC(c1ccc2c(c1)N=CC(C(=O)Nc1cccc3c1cnn3Cc1ccccc1)CC2)N1CCOCC1.
What is the InChIKey of N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide?
The InChIKey is UJIUOFKIZWSXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-22(35-14-16-38-17-15-35)25-12-10-24-11-13-26(19-32-29(24)18-25)31(37)34-28-8-5-9-30-27(28)20-33-36(30)21-23-6-3-2-4-7-23/h2-10,12,18-20,22,26H,11,13-17,21H2,1H3,(H,34,37).
What are the key properties of N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide?
N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylindazol-4-yl)-8-(1-morpholin-4-ylethyl)-4,5-dihydro-3H-1-benzazepine-3-carboxamide is sourced from PubChem (CID 123261692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).