7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-pyrrolidin-1-ylethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C30H32ClF2N5O3 — CID 156520550

About 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-pyrrolidin-1-ylethyl)-10-oxa-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-(2-pyrrolidin-1-ylethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156520550) 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-(2-pyrrolidin-1-ylethyl)-10-oxa-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-(2-pyrrolidin-1-ylethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156520550
• 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-(2-pyrrolidin-1-ylethyl)-10-oxa-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)OCC3CCN2CCCC2)[C@@H](C)C1
• InChI: InChI=1S/C30H32ClF2N5O3/c1-3-25(39)36-12-13-37(18(2)16-36)29-22-15-23(31)26(21-7-6-19(32)14-24(21)33)28-27(22)38(30(40)34-29)20(17-41-28)8-11-35-9-4-5-10-35/h3,6-7,14-15,18,20H,1,4-5,8-13,16-17H2,2H3/t18-,20?/m0/s1
• InChIKey: BJUSDGZTCVJYBG-LROBGIAVSA-N
• XLogP: 4.64
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	4.64
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-(2-pyrrolidin-1-ylethyl)-10-oxa-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-(2-pyrrolidin-1-ylethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156520550) is 7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-pyrrolidin-1-ylethyl)-10-oxa-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-(2-pyrrolidin-1-ylethyl)-10-oxa-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-(2-pyrrolidin-1-ylethyl)-10-oxa-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)OCC3CCN2CCCC2)[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-(2-pyrrolidin-1-ylethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is BJUSDGZTCVJYBG-LROBGIAVSA-N. The full InChI is InChI=1S/C30H32ClF2N5O3/c1-3-25(39)36-12-13-37(18(2)16-36)29-22-15-23(31)26(21-7-6-19(32)14-24(21)33)28-27(22)38(30(40)34-29)20(17-41-28)8-11-35-9-4-5-10-35/h3,6-7,14-15,18,20H,1,4-5,8-13,16-17H2,2H3/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-(2-pyrrolidin-1-ylethyl)-10-oxa-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-(2-pyrrolidin-1-ylethyl)-10-oxa-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 4.64, 6 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-(2-pyrrolidin-1-ylethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156520550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).