6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C26H29FN4O5 — CID 54748801

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESO=C(NCCCN1CCCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(CO)O3
InChIInChI=1S/C26H29FN4O5/c27-18-6-4-16(5-7-18)12-17-13-29-21-22-24(17)36-19(15-32)14-31(22)26(35)20(23(21)33)25(34)28-8-3-11-30-9-1-2-10-30/h4-7,13,19,32-33H,1-3,8-12,14-15H2,(H,28,34)
InChIKeyNYHOQABHSLNTNI-UHFFFAOYSA-N
MW496.54 g/mol
LogP1.80
Rot. Bonds8

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748801) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748801
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESO=C(NCCCN1CCCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(CO)O3
InChIInChI=1S/C26H29FN4O5/c27-18-6-4-16(5-7-18)12-17-13-29-21-22-24(17)36-19(15-32)14-31(22)26(35)20(23(21)33)25(34)28-8-3-11-30-9-1-2-10-30/h4-7,13,19,32-33H,1-3,8-12,14-15H2,(H,28,34)
InChIKeyNYHOQABHSLNTNI-UHFFFAOYSA-N
XLogP1.80
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748801) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[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-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is O=C(NCCCN1CCCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(CO)O3.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is NYHOQABHSLNTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c27-18-6-4-16(5-7-18)12-17-13-29-21-22-24(17)36-19(15-32)14-31(22)26(35)20(23(21)33)25(34)28-8-3-11-30-9-1-2-10-30/h4-7,13,19,32-33H,1-3,8-12,14-15H2,(H,28,34).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).