(3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide

C28H26N4O5S — CID 166970144

About (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide

(3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide (PubChem CID 166970144) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide
• PubChem CID: 166970144
• Molecular Formula: C28H26N4O5S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.16
• IUPAC Name: (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide
• SMILES: O=C(NC1CC1)C1COC[C@@H]2N1C(=O)c1c(O)c(=O)ccn1N2[C@H]1c2ccccc2CSc2ccccc21
• InChI: InChI=1S/C28H26N4O5S/c33-21-11-12-30-25(26(21)34)28(36)31-20(27(35)29-17-9-10-17)13-37-14-23(31)32(30)24-18-6-2-1-5-16(18)15-38-22-8-4-3-7-19(22)24/h1-8,11-12,17,20,23-24,34H,9-10,13-15H2,(H,29,35)/t20?,23-,24+/m1/s1
• InChIKey: KFVNCSQCFDJHSB-LZCZEWEUSA-N
• XLogP: 2.35
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide?

The IUPAC name of (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide (CID 166970144) is (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide.

What is the SMILES notation for (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide?

The canonical SMILES for (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide is O=C(NC1CC1)C1COC[C@@H]2N1C(=O)c1c(O)c(=O)ccn1N2[C@H]1c2ccccc2CSc2ccccc21.

What is the InChIKey of (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide?

The InChIKey is KFVNCSQCFDJHSB-LZCZEWEUSA-N. The full InChI is InChI=1S/C28H26N4O5S/c33-21-11-12-30-25(26(21)34)28(36)31-20(27(35)29-17-9-10-17)13-37-14-23(31)32(30)24-18-6-2-1-5-16(18)15-38-22-8-4-3-7-19(22)24/h1-8,11-12,17,20,23-24,34H,9-10,13-15H2,(H,29,35)/t20?,23-,24+/m1/s1.

What are the key properties of (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide?

(3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide is sourced from PubChem (CID 166970144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).