6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C25H26FN5O4 — CID 54748852

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C25H26FN5O4/c26-17-6-4-15(5-7-17)13-16-14-29-21-22-20(16)27-9-12-31(22)25(35)19(23(21)33)24(34)28-8-2-11-30-10-1-3-18(30)32/h4-7,14,27,33H,1-3,8-13H2,(H,28,34)
InChIKeyKBBLQSGGBZXZLF-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.00
Rot. Bonds7

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748852) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748852
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C25H26FN5O4/c26-17-6-4-15(5-7-17)13-16-14-29-21-22-20(16)27-9-12-31(22)25(35)19(23(21)33)24(34)28-8-2-11-30-10-1-3-18(30)32/h4-7,14,27,33H,1-3,8-13H2,(H,28,34)
InChIKeyKBBLQSGGBZXZLF-UHFFFAOYSA-N
XLogP2.00
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
CID 54748777
6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
CID 54748843
1-cyclopropyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,5-naphthyridine-3-carboxamide
CID 69482455
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carboxamide
CID 69482192
(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
CID 54748829
(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
CID 66661446
N-(1,3-dihydroxypropan-2-yl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carboxamide
CID 69482473
(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-methyl-12-oxo-3-N-(2,2,2-trifluoroethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
CID 59158536
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide
CID 46529267
3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]pentan-3-ylphosphonic acid
CID 69178136
(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,11-N-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
CID 54748804
(3R)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
CID 90388327

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748852) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is O=C(NCCCN1CCCC1=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is KBBLQSGGBZXZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c26-17-6-4-15(5-7-17)13-16-14-29-21-22-20(16)27-9-12-31(22)25(35)19(23(21)33)24(34)28-8-2-11-30-10-1-3-18(30)32/h4-7,14,27,33H,1-3,8-13H2,(H,28,34).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 479.51 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).