(2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide

C25H26FN5O5 — CID 96565054

About (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide

(2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide (PubChem CID 96565054) has the molecular formula C25H26FN5O5 and a molecular weight of 495.51 g/mol. Its IUPAC name is (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
• PubChem CID: 96565054
• Molecular Formula: C25H26FN5O5
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.19
• IUPAC Name: (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
• SMILES: COc1cc2ncn(CC(=O)N[C@H](C)C(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)c2cc1OC
• InChI: InChI=1S/C25H26FN5O5/c1-14(24(33)27-7-6-15-11-28-19-5-4-16(26)8-17(15)19)30-23(32)12-31-13-29-20-10-22(36-3)21(35-2)9-18(20)25(31)34/h4-5,8-11,13-14,28H,6-7,12H2,1-3H3,(H,27,33)(H,30,32)/t14-/m1/s1
• InChIKey: RFRXHZMJFNIKSE-CQSZACIVSA-N
• XLogP: 1.90
• TPSA: 127.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?

The IUPAC name of (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide (CID 96565054) is (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide.

What is the SMILES notation for (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?

The canonical SMILES for (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide is COc1cc2ncn(CC(=O)N[C@H](C)C(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)c2cc1OC.

What is the InChIKey of (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?

The InChIKey is RFRXHZMJFNIKSE-CQSZACIVSA-N. The full InChI is InChI=1S/C25H26FN5O5/c1-14(24(33)27-7-6-15-11-28-19-5-4-16(26)8-17(15)19)30-23(32)12-31-13-29-20-10-22(36-3)21(35-2)9-18(20)25(31)34/h4-5,8-11,13-14,28H,6-7,12H2,1-3H3,(H,27,33)(H,30,32)/t14-/m1/s1.

What are the key properties of (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?

(2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 495.51 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 96565054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).