(12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C26H25ClF2N4O3S — CID 165041851

About (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

(12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 165041851) has the molecular formula C26H25ClF2N4O3S and a molecular weight of 547.03 g/mol. Its IUPAC name is (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• PubChem CID: 165041851
• Molecular Formula: C26H25ClF2N4O3S
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.13
• IUPAC Name: (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C)cc24)SC[C@@H]3COC)CC1
• InChI: InChI=1S/C26H25ClF2N4O3S/c1-4-21(34)31-5-7-32(8-6-31)25-17-9-14(2)22(16-10-18(27)20(29)11-19(16)28)24-23(17)33(26(35)30-25)15(12-36-3)13-37-24/h4,9-11,15H,1,5-8,12-13H2,2-3H3/t15-/m0/s1
• InChIKey: DEBWMPVRAVXMTG-HNNXBMFYSA-N
• XLogP: 4.43
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The IUPAC name of (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 165041851) is (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

What is the SMILES notation for (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The canonical SMILES for (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C)cc24)SC[C@@H]3COC)CC1.

What is the InChIKey of (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The InChIKey is DEBWMPVRAVXMTG-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O3S/c1-4-21(34)31-5-7-32(8-6-31)25-17-9-14(2)22(16-10-18(27)20(29)11-19(16)28)24-23(17)33(26(35)30-25)15(12-36-3)13-37-24/h4,9-11,15H,1,5-8,12-13H2,2-3H3/t15-/m0/s1.

What are the key properties of (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

(12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 547.03 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 165041851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).