1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C32H36ClF2N5O2 — CID 156519768

About 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156519768) has the molecular formula C32H36ClF2N5O2 and a molecular weight of 596.12 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156519768
• Molecular Formula: C32H36ClF2N5O2
• Molecular Weight: 596.12 g/mol
• Exact Mass: 595.25
• IUPAC Name: 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(C2=NC(=C)N3c4c2cc(Cl)c(-c2ccc(F)cc2F)c4OCC3CN2CCCCC2)C[C@H]1C
• InChI: InChI=1S/C32H36ClF2N5O2/c1-5-28(41)38-15-20(3)39(16-19(38)2)32-25-14-26(33)29(24-10-9-22(34)13-27(24)35)31-30(25)40(21(4)36-32)23(18-42-31)17-37-11-7-6-8-12-37/h5,9-10,13-14,19-20,23H,1,4,6-8,11-12,15-18H2,2-3H3/t19-,20+,23?/m1/s1
• InChIKey: BDQUXBHFRKXBPG-ZCQKWSGTSA-N
• XLogP: 5.68
• TPSA: 51.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.12
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 156519768) is 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(C2=NC(=C)N3c4c2cc(Cl)c(-c2ccc(F)cc2F)c4OCC3CN2CCCCC2)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is BDQUXBHFRKXBPG-ZCQKWSGTSA-N. The full InChI is InChI=1S/C32H36ClF2N5O2/c1-5-28(41)38-15-20(3)39(16-19(38)2)32-25-14-26(33)29(24-10-9-22(34)13-27(24)35)31-30(25)40(21(4)36-32)23(18-42-31)17-37-11-7-6-8-12-37/h5,9-10,13-14,19-20,23H,1,4,6-8,11-12,15-18H2,2-3H3/t19-,20+,23?/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 596.12 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-methylidene-12-(piperidin-1-ylmethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156519768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).