2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone

C22H18ClN3O — CID 91143892

IUPAC2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone
SMILESO=C(CC1=Nc2cccnc2NC(c2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C22H18ClN3O/c23-17-10-8-15(9-11-17)20-13-18(14-21(27)16-5-2-1-3-6-16)25-19-7-4-12-24-22(19)26-20/h1-12,20H,13-14H2,(H,24,26)
InChIKeySLPZDAZJSBASFO-UHFFFAOYSA-N
MW375.86 g/mol
LogP5.64
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone

2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone (PubChem CID 91143892) has the molecular formula C22H18ClN3O and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone
PubChem CID91143892
Molecular FormulaC22H18ClN3O
Molecular Weight375.86 g/mol
Exact Mass375.11
IUPAC Name2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone
SMILESO=C(CC1=Nc2cccnc2NC(c2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C22H18ClN3O/c23-17-10-8-15(9-11-17)20-13-18(14-21(27)16-5-2-1-3-6-16)25-19-7-4-12-24-22(19)26-20/h1-12,20H,13-14H2,(H,24,26)
InChIKeySLPZDAZJSBASFO-UHFFFAOYSA-N
XLogP5.64
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone (CID 91143892) is 2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone is O=C(CC1=Nc2cccnc2NC(c2ccc(Cl)cc2)C1)c1ccccc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone?
The InChIKey is SLPZDAZJSBASFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O/c23-17-10-8-15(9-11-17)20-13-18(14-21(27)16-5-2-1-3-6-16)25-19-7-4-12-24-22(19)26-20/h1-12,20H,13-14H2,(H,24,26).
What are the key properties of 2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone?
2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone has a molecular weight of 375.86 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-4,5-dihydro-3H-pyrido[2,3-b][1,4]diazepin-2-yl]-1-phenylethanone is sourced from PubChem (CID 91143892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).