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

C28H33ClFN5O2 — CID 153292470

IUPAC7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NC(=O)CN(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C28H33ClFN5O2/c1-7-24(37)34-13-18(3)35(14-17(34)2)27-20-12-21(29)25(19-10-8-9-11-22(19)30)32-26(20)33(15-23(36)31-27)16-28(4,5)6/h7-12,17-18H,1,13-16H2,2-6H3/t17-,18+/m1/s1
InChIKeyPFTJGQHPJRHTFW-MSOLQXFVSA-N
MW526.06 g/mol
LogP4.79
Rot. Bonds3

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

7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one (PubChem CID 153292470) has the molecular formula C28H33ClFN5O2 and a molecular weight of 526.06 g/mol. Its IUPAC name is 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-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]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one
PubChem CID153292470
Molecular FormulaC28H33ClFN5O2
Molecular Weight526.06 g/mol
Exact Mass525.23
IUPAC Name7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NC(=O)CN(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C28H33ClFN5O2/c1-7-24(37)34-13-18(3)35(14-17(34)2)27-20-12-21(29)25(19-10-8-9-11-22(19)30)32-26(20)33(15-23(36)31-27)16-28(4,5)6/h7-12,17-18H,1,13-16H2,2-6H3/t17-,18+/m1/s1
InChIKeyPFTJGQHPJRHTFW-MSOLQXFVSA-N
XLogP4.79
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-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]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one (CID 153292470) is 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-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]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-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]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one is C=CC(=O)N1C[C@H](C)N(C2=NC(=O)CN(CC(C)(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]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one?
The InChIKey is PFTJGQHPJRHTFW-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H33ClFN5O2/c1-7-24(37)34-13-18(3)35(14-17(34)2)27-20-12-21(29)25(19-10-8-9-11-22(19)30)32-26(20)33(15-23(36)31-27)16-28(4,5)6/h7-12,17-18H,1,13-16H2,2-6H3/t17-,18+/m1/s1.
What are the key properties of 7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one?
7-chloro-5-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one has a molecular weight of 526.06 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one is sourced from PubChem (CID 153292470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).