7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one

C93H102Cl3F5N18O6 — CID 160525489

About 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one

7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one (PubChem CID 160525489) has the molecular formula C93H102Cl3F5N18O6 and a molecular weight of 1769.31 g/mol. Its IUPAC name is 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one.

Molecular Properties

• Compound Name: 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one
• PubChem CID: 160525489
• Molecular Formula: C93H102Cl3F5N18O6
• Molecular Weight: 1769.31 g/mol
• Exact Mass: 1766.72
• IUPAC Name: 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one
• SMILES: C=CC(=O)N1CC(C)N(C2=NCC(=O)N(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(C2=NCC(=O)N(c3c(C)ccnc3CCC)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C33H35ClF3N7O2.C32H34ClFN6O2.C28H33ClFN5O2/c1-8-25(45)42-14-20(7)43(15-19(42)6)30-22-13-24(34)28(21-11-9-10-12-23(21)33(35,36)37)40-31(22)44(32(46)41-30)29-26(17(2)3)38-16-39-27(29)18(4)5;1-6-10-26-30(19(3)13-14-35-26)40-28(42)16-36-31(39-18-20(4)38(17-21(39)5)27(41)7-2)23-15-24(33)29(37-32(23)40)22-11-8-9-12-25(22)34;1-7-23(36)33-14-18(3)34(15-17(33)2)26-20-12-21(29)25(19-10-8-9-11-22(19)30)32-27(20)35(16-28(4,5)6)24(37)13-31-26/h8-13,16-20H,1,14-15H2,2-7H3;7-9,11-15,20-21H,2,6,10,16-18H2,1,3-5H3;7-12,17-18H,1,13-16H2,2-6H3
• InChIKey: QUVGCUBBBFYPST-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 248.22 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1769.31
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one?

The IUPAC name of 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one (CID 160525489) is 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one.

What is the SMILES notation for 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one?

The canonical SMILES for 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one is C=CC(=O)N1CC(C)N(C2=NCC(=O)N(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(C2=NCC(=O)N(c3c(C)ccnc3CCC)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1C.

What is the InChIKey of 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one?

The InChIKey is QUVGCUBBBFYPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF3N7O2.C32H34ClFN6O2.C28H33ClFN5O2/c1-8-25(45)42-14-20(7)43(15-19(42)6)30-22-13-24(34)28(21-11-9-10-12-23(21)33(35,36)37)40-31(22)44(32(46)41-30)29-26(17(2)3)38-16-39-27(29)18(4)5;1-6-10-26-30(19(3)13-14-35-26)40-28(42)16-36-31(39-18-20(4)38(17-21(39)5)27(41)7-2)23-15-24(33)29(37-32(23)40)22-11-8-9-12-25(22)34;1-7-23(36)33-14-18(3)34(15-17(33)2)26-20-12-21(29)25(19-10-8-9-11-22(19)30)32-27(20)35(16-28(4,5)6)24(37)13-31-26/h8-13,16-20H,1,14-15H2,2-7H3;7-9,11-15,20-21H,2,6,10,16-18H2,1,3-5H3;7-12,17-18H,1,13-16H2,2-6H3.

What are the key properties of 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one?

7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one has a molecular weight of 1769.31 g/mol, XLogP of 17.29, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(2,2-dimethylpropyl)-8-(2-fluorophenyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 160525489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).