7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C30H32ClF2N5O3 — CID 164740014

About 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 164740014) has the molecular formula C30H32ClF2N5O3 and a molecular weight of 584.07 g/mol. Its IUPAC name is 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 164740014
• Molecular Formula: C30H32ClF2N5O3
• Molecular Weight: 584.07 g/mol
• Exact Mass: 583.22
• IUPAC Name: 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)CCC3CN2CCOCC2)[C@@H](C)C1
• InChI: InChI=1S/C30H32ClF2N5O3/c1-3-26(39)36-8-9-37(18(2)16-36)29-23-15-24(31)27(21-6-4-19(32)14-25(21)33)22-7-5-20(17-35-10-12-41-13-11-35)38(28(22)23)30(40)34-29/h3-4,6,14-15,18,20H,1,5,7-13,16-17H2,2H3/t18-,20?/m0/s1
• InChIKey: ZBQVXGIZBQPYAY-LROBGIAVSA-N
• XLogP: 4.04
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 164740014) is 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)CCC3CN2CCOCC2)[C@@H](C)C1.

What is the InChIKey of 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is ZBQVXGIZBQPYAY-LROBGIAVSA-N. The full InChI is InChI=1S/C30H32ClF2N5O3/c1-3-26(39)36-8-9-37(18(2)16-36)29-23-15-24(31)27(21-6-4-19(32)14-25(21)33)22-7-5-20(17-35-10-12-41-13-11-35)38(28(22)23)30(40)34-29/h3-4,6,14-15,18,20H,1,5,7-13,16-17H2,2H3/t18-,20?/m0/s1.

What are the key properties of 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 584.07 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(morpholin-4-ylmethyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 164740014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).