(11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H32FN3O3S — CID 92663019

About (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92663019) has the molecular formula C29H32FN3O3S and a molecular weight of 521.66 g/mol. Its IUPAC name is (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 92663019
• Molecular Formula: C29H32FN3O3S
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.21
• IUPAC Name: (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCCN(CCC)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O
• InChI: InChI=1S/C29H32FN3O3S/c1-3-16-32(17-4-2)18-15-31-28(34)22-11-14-27-25(19-22)33(20-21-9-12-23(30)13-10-21)29(35)24-7-5-6-8-26(24)37(27)36/h5-14,19H,3-4,15-18,20H2,1-2H3,(H,31,34)/t37-/m1/s1
• InChIKey: ANXXMCDEUUKTMT-DIPNUNPCSA-N
• XLogP: 5.00
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92663019) is (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCCN(CCC)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O.

What is the InChIKey of (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is ANXXMCDEUUKTMT-DIPNUNPCSA-N. The full InChI is InChI=1S/C29H32FN3O3S/c1-3-16-32(17-4-2)18-15-31-28(34)22-11-14-27-25(19-22)33(20-21-9-12-23(30)13-10-21)29(35)24-7-5-6-8-26(24)37(27)36/h5-14,19H,3-4,15-18,20H2,1-2H3,(H,31,34)/t37-/m1/s1.

What are the key properties of (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

(11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 521.66 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92663019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).