N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide

C28H29ClN4O3 — CID 22903470

IUPACN-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
SMILESCC(=O)NCCC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)nc2)c2ccc(Cl)cc21
InChIInChI=1S/C28H29ClN4O3/c1-18-6-3-4-8-23(18)27(35)32-26-12-9-21(17-31-26)28(36)33-15-5-7-20(13-14-30-19(2)34)24-16-22(29)10-11-25(24)33/h3-4,6,8-12,16-17,20H,5,7,13-15H2,1-2H3,(H,30,34)(H,31,32,35)
InChIKeyVPYSJNGIOCSMID-UHFFFAOYSA-N
MW505.02 g/mol
LogP5.35
Rot. Bonds6

About N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide

N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide (PubChem CID 22903470) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
PubChem CID22903470
Molecular FormulaC28H29ClN4O3
Molecular Weight505.02 g/mol
Exact Mass504.19
IUPAC NameN-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
SMILESCC(=O)NCCC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)nc2)c2ccc(Cl)cc21
InChIInChI=1S/C28H29ClN4O3/c1-18-6-3-4-8-23(18)27(35)32-26-12-9-21(17-31-26)28(36)33-15-5-7-20(13-14-30-19(2)34)24-16-22(29)10-11-25(24)33/h3-4,6,8-12,16-17,20H,5,7,13-15H2,1-2H3,(H,30,34)(H,31,32,35)
InChIKeyVPYSJNGIOCSMID-UHFFFAOYSA-N
XLogP5.35
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
The IUPAC name of N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide (CID 22903470) is N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
The canonical SMILES for N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide is CC(=O)NCCC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)nc2)c2ccc(Cl)cc21.
What is the InChIKey of N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
The InChIKey is VPYSJNGIOCSMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-18-6-3-4-8-23(18)27(35)32-26-12-9-21(17-31-26)28(36)33-15-5-7-20(13-14-30-19(2)34)24-16-22(29)10-11-25(24)33/h3-4,6,8-12,16-17,20H,5,7,13-15H2,1-2H3,(H,30,34)(H,31,32,35).
What are the key properties of N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide has a molecular weight of 505.02 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 22903470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).