7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one

C32H34ClFN6O2 — CID 147801785

IUPAC7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NC(=O)CN(c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C32H34ClFN6O2/c1-7-27(42)38-15-21(6)39(16-20(38)5)31-23-14-24(33)29(22-10-8-9-11-25(22)34)37-32(23)40(17-26(41)36-31)30-19(4)12-13-35-28(30)18(2)3/h7-14,18,20-21H,1,15-17H2,2-6H3/t20-,21+/m1/s1
InChIKeyHLQSNRUPTBZQMV-RTWAWAEBSA-N
MW589.12 g/mol
LogP5.90
Rot. Bonds4

About 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one

7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one (PubChem CID 147801785) has the molecular formula C32H34ClFN6O2 and a molecular weight of 589.12 g/mol. Its IUPAC name is 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one
PubChem CID147801785
Molecular FormulaC32H34ClFN6O2
Molecular Weight589.12 g/mol
Exact Mass588.24
IUPAC Name7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NC(=O)CN(c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C32H34ClFN6O2/c1-7-27(42)38-15-21(6)39(16-20(38)5)31-23-14-24(33)29(22-10-8-9-11-25(22)34)37-32(23)40(17-26(41)36-31)30-19(4)12-13-35-28(30)18(2)3/h7-14,18,20-21H,1,15-17H2,2-6H3/t20-,21+/m1/s1
InChIKeyHLQSNRUPTBZQMV-RTWAWAEBSA-N
XLogP5.90
TPSA82.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.12
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one 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 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one?
The IUPAC name of 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one (CID 147801785) is 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one.
What is the SMILES notation for 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one?
The canonical SMILES for 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one is C=CC(=O)N1C[C@H](C)N(C2=NC(=O)CN(c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C.
What is the InChIKey of 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one?
The InChIKey is HLQSNRUPTBZQMV-RTWAWAEBSA-N. The full InChI is InChI=1S/C32H34ClFN6O2/c1-7-27(42)38-15-21(6)39(16-20(38)5)31-23-14-24(33)29(22-10-8-9-11-25(22)34)37-32(23)40(17-26(41)36-31)30-19(4)12-13-35-28(30)18(2)3/h7-14,18,20-21H,1,15-17H2,2-6H3/t20-,21+/m1/s1.
What are the key properties of 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one?
7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one has a molecular weight of 589.12 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one is sourced from PubChem (CID 147801785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).