(1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide

C25H27F2N5O5 — CID 143867122

About (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide

(1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide (PubChem CID 143867122) has the molecular formula C25H27F2N5O5 and a molecular weight of 515.52 g/mol. Its IUPAC name is (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide
• PubChem CID: 143867122
• Molecular Formula: C25H27F2N5O5
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.20
• IUPAC Name: (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide
• SMILES: O=C(N[C@]12CCC(CCn3c1nc(C(=O)NCc1ccc(F)cc1)c(O)c3=O)C2)C(=O)N1CC[C@@H](F)C1
• InChI: InChI=1S/C25H27F2N5O5/c26-16-3-1-15(2-4-16)12-28-20(34)18-19(33)22(36)32-10-6-14-5-8-25(11-14,24(32)29-18)30-21(35)23(37)31-9-7-17(27)13-31/h1-4,14,17,33H,5-13H2,(H,28,34)(H,30,35)/t14?,17-,25+/m1/s1
• InChIKey: KKBDIHUKJBRVAI-CKTBVPIYSA-N
• XLogP: 1.10
• TPSA: 133.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide?

The IUPAC name of (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide (CID 143867122) is (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide.

What is the SMILES notation for (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide?

The canonical SMILES for (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide is O=C(N[C@]12CCC(CCn3c1nc(C(=O)NCc1ccc(F)cc1)c(O)c3=O)C2)C(=O)N1CC[C@@H](F)C1.

What is the InChIKey of (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide?

The InChIKey is KKBDIHUKJBRVAI-CKTBVPIYSA-N. The full InChI is InChI=1S/C25H27F2N5O5/c26-16-3-1-15(2-4-16)12-28-20(34)18-19(33)22(36)32-10-6-14-5-8-25(11-14,24(32)29-18)30-21(35)23(37)31-9-7-17(27)13-31/h1-4,14,17,33H,5-13H2,(H,28,34)(H,30,35)/t14?,17-,25+/m1/s1.

What are the key properties of (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide?

(1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(4-fluorophenyl)methyl]-1-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoacetyl]amino]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-diene-4-carboxamide is sourced from PubChem (CID 143867122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).