6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C24H28ClN5O4S — CID 138633042

About 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 138633042) has the molecular formula C24H28ClN5O4S and a molecular weight of 518.04 g/mol. Its IUPAC name is 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

• Compound Name: 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
• PubChem CID: 138633042
• Molecular Formula: C24H28ClN5O4S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.16
• IUPAC Name: 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
• SMILES: CNCC[C@@](O)(Oc1ccc(CN2CCN(C)c3nc(OC)ncc3C2=O)cc1Cl)c1cccs1
• InChI: InChI=1S/C24H28ClN5O4S/c1-26-9-8-24(32,20-5-4-12-35-20)34-19-7-6-16(13-18(19)25)15-30-11-10-29(2)21-17(22(30)31)14-27-23(28-21)33-3/h4-7,12-14,26,32H,8-11,15H2,1-3H3/t24-/m1/s1
• InChIKey: GHSIJMVBJHKMMS-XMMPIXPASA-N
• XLogP: 3.13
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

The IUPAC name of 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 138633042) is 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

What is the SMILES notation for 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

The canonical SMILES for 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CNCC[C@@](O)(Oc1ccc(CN2CCN(C)c3nc(OC)ncc3C2=O)cc1Cl)c1cccs1.

What is the InChIKey of 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

The InChIKey is GHSIJMVBJHKMMS-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28ClN5O4S/c1-26-9-8-24(32,20-5-4-12-35-20)34-19-7-6-16(13-18(19)25)15-30-11-10-29(2)21-17(22(30)31)14-27-23(28-21)33-3/h4-7,12-14,26,32H,8-11,15H2,1-3H3/t24-/m1/s1.

What are the key properties of 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 518.04 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 138633042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).