(4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C28H31ClN4O4 — CID 110064458

About (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 110064458) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

• Compound Name: (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 110064458
• Molecular Formula: C28H31ClN4O4
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• IUPAC Name: (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cccc3cccnc23)CC(=O)N1
• InChI: InChI=1S/C28H31ClN4O4/c1-18(2)23-17-37-24-11-10-20(29)15-22(24)27(35)31-12-3-4-14-33(16-25(34)32-23)28(36)21-9-5-7-19-8-6-13-30-26(19)21/h5-11,13,15,18,23H,3-4,12,14,16-17H2,1-2H3,(H,31,35)(H,32,34)/t23-/m1/s1
• InChIKey: SLAHIEVZHRYGOW-HSZRJFAPSA-N
• XLogP: 4.07
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The IUPAC name of (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 110064458) is (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

What is the SMILES notation for (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The canonical SMILES for (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cccc3cccnc23)CC(=O)N1.

What is the InChIKey of (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The InChIKey is SLAHIEVZHRYGOW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-18(2)23-17-37-24-11-10-20(29)15-22(24)27(35)31-12-3-4-14-33(16-25(34)32-23)28(36)21-9-5-7-19-8-6-13-30-26(19)21/h5-11,13,15,18,23H,3-4,12,14,16-17H2,1-2H3,(H,31,35)(H,32,34)/t23-/m1/s1.

What are the key properties of (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

(4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 523.03 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 110064458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).