propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate

C30H30ClFN4O5 — CID 59679376

About propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate

propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate (PubChem CID 59679376) has the molecular formula C30H30ClFN4O5 and a molecular weight of 581.04 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
• PubChem CID: 59679376
• Molecular Formula: C30H30ClFN4O5
• Molecular Weight: 581.04 g/mol
• Exact Mass: 580.19
• IUPAC Name: propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
• SMILES: CNCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)OC(C)C)cc1)c(=O)n2C
• InChI: InChI=1S/C30H30ClFN4O5/c1-17(2)41-29(39)24(34-27(37)26-22(31)6-5-7-23(26)32)15-18-8-11-20(12-9-18)36-28(38)21-14-19(16-33-3)10-13-25(21)35(4)30(36)40/h5-14,17,24,33H,15-16H2,1-4H3,(H,34,37)/t24-/m0/s1
• InChIKey: RGWKYQJPBBXJQX-DEOSSOPVSA-N
• XLogP: 3.49
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.04
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate (CID 59679376) is propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate is CNCc1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)OC(C)C)cc1)c(=O)n2C.

What is the InChIKey of propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate?

The InChIKey is RGWKYQJPBBXJQX-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30ClFN4O5/c1-17(2)41-29(39)24(34-27(37)26-22(31)6-5-7-23(26)32)15-18-8-11-20(12-9-18)36-28(38)21-14-19(16-33-3)10-13-25(21)35(4)30(36)40/h5-14,17,24,33H,15-16H2,1-4H3,(H,34,37)/t24-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate?

propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate has a molecular weight of 581.04 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate is sourced from PubChem (CID 59679376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).