1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea

C24H27ClN4O4 — CID 9424312

About 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea

1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea (PubChem CID 9424312) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea
• PubChem CID: 9424312
• Molecular Formula: C24H27ClN4O4
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.17
• IUPAC Name: 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea
• SMILES: COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)NC(C)C)C[C@H]1C(=O)N2
• InChI: InChI=1S/C24H27ClN4O4/c1-13(2)26-24(32)27-16-8-9-29-20(12-16)22(30)28-19-6-4-14(10-18(19)23(29)31)17-11-15(25)5-7-21(17)33-3/h4-7,10-11,13,16,20H,8-9,12H2,1-3H3,(H,28,30)(H2,26,27,32)/t16-,20-/m0/s1
• InChIKey: TWXKMYQKIWQCNT-JXFKEZNVSA-N
• XLogP: 3.65
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea?

The IUPAC name of 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea (CID 9424312) is 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea is COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)NC(C)C)C[C@H]1C(=O)N2.

What is the InChIKey of 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea?

The InChIKey is TWXKMYQKIWQCNT-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-13(2)26-24(32)27-16-8-9-29-20(12-16)22(30)28-19-6-4-14(10-18(19)23(29)31)17-11-15(25)5-7-21(17)33-3/h4-7,10-11,13,16,20H,8-9,12H2,1-3H3,(H,28,30)(H2,26,27,32)/t16-,20-/m0/s1.

What are the key properties of 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea?

1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea has a molecular weight of 470.96 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea is sourced from PubChem (CID 9424312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).