1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one

C32H35ClFN7O2S — CID 167105044

About 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one

1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one (PubChem CID 167105044) has the molecular formula C32H35ClFN7O2S and a molecular weight of 636.20 g/mol. Its IUPAC name is 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one
• PubChem CID: 167105044
• Molecular Formula: C32H35ClFN7O2S
• Molecular Weight: 636.20 g/mol
• Exact Mass: 635.22
• IUPAC Name: 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one
• SMILES: [H]/N=C/c1c(N)ccc(C)c1-c1c(F)c(Nc2c(C)ccnc2C(C)O)c2c(c1Cl)SCC1CN(C(=O)C=C)CC(C)N1/C2=N/[H]
• InChI: InChI=1S/C32H35ClFN7O2S/c1-6-22(43)40-12-17(4)41-19(13-40)14-44-31-25(32(41)37)30(39-28-16(3)9-10-38-29(28)18(5)42)27(34)24(26(31)33)23-15(2)7-8-21(36)20(23)11-35/h6-11,17-19,35,37,39,42H,1,12-14,36H2,2-5H3/b35-11+,37-32+
• InChIKey: WEEFOJRABNEXQL-GYDXSALXSA-N
• XLogP: 6.05
• TPSA: 142.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.20
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one?

The IUPAC name of 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one (CID 167105044) is 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one?

The canonical SMILES for 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one is [H]/N=C/c1c(N)ccc(C)c1-c1c(F)c(Nc2c(C)ccnc2C(C)O)c2c(c1Cl)SCC1CN(C(=O)C=C)CC(C)N1/C2=N/[H].

What is the InChIKey of 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one?

The InChIKey is WEEFOJRABNEXQL-GYDXSALXSA-N. The full InChI is InChI=1S/C32H35ClFN7O2S/c1-6-22(43)40-12-17(4)41-19(13-40)14-44-31-25(32(41)37)30(39-28-16(3)9-10-38-29(28)18(5)42)27(34)24(26(31)33)23-15(2)7-8-21(36)20(23)11-35/h6-11,17-19,35,37,39,42H,1,12-14,36H2,2-5H3/b35-11+,37-32+.

What are the key properties of 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one?

1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one has a molecular weight of 636.20 g/mol, XLogP of 6.05, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 167105044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).