(3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide

C29H34FN5O5 — CID 130243196

About (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide

(3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide (PubChem CID 130243196) has the molecular formula C29H34FN5O5 and a molecular weight of 551.62 g/mol. Its IUPAC name is (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide
• PubChem CID: 130243196
• Molecular Formula: C29H34FN5O5
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.25
• IUPAC Name: (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide
• SMILES: CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)[C@@H]3COCC3NC(=O)c3ccc(N(C)C)cc3)c(F)cc21
• InChI: InChI=1S/C29H34FN5O5/c1-16(2)35-25-12-22(30)23(11-20(25)28(38)34(29(35)39)13-17-5-6-17)31-27(37)21-14-40-15-24(21)32-26(36)18-7-9-19(10-8-18)33(3)4/h7-12,16-17,21,24H,5-6,13-15H2,1-4H3,(H,31,37)(H,32,36)/t21-,24?/m1/s1
• InChIKey: IADIZXXGSQNYON-CILPGNKCSA-N
• XLogP: 2.74
• TPSA: 114.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide?

The IUPAC name of (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide (CID 130243196) is (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide.

What is the SMILES notation for (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide?

The canonical SMILES for (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)[C@@H]3COCC3NC(=O)c3ccc(N(C)C)cc3)c(F)cc21.

What is the InChIKey of (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide?

The InChIKey is IADIZXXGSQNYON-CILPGNKCSA-N. The full InChI is InChI=1S/C29H34FN5O5/c1-16(2)35-25-12-22(30)23(11-20(25)28(38)34(29(35)39)13-17-5-6-17)31-27(37)21-14-40-15-24(21)32-26(36)18-7-9-19(10-8-18)33(3)4/h7-12,16-17,21,24H,5-6,13-15H2,1-4H3,(H,31,37)(H,32,36)/t21-,24?/m1/s1.

What are the key properties of (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide?

(3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide has a molecular weight of 551.62 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-4-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxamide is sourced from PubChem (CID 130243196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).