(3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide

C25H24FN5O5 — CID 54748828

IUPAC(3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](C(=O)NCC(C)(C)C#N)O3
InChIInChI=1S/C25H24FN5O5/c1-25(2,11-27)12-30-22(33)16-10-31-19-18(20(32)17(24(31)35)23(34)28-3)29-9-14(21(19)36-16)8-13-4-6-15(26)7-5-13/h4-7,9,16,32H,8,10,12H2,1-3H3,(H,28,34)(H,30,33)/t16-/m0/s1
InChIKeyHMWGDNBQFOSCME-INIZCTEOSA-N
MW493.50 g/mol
LogP1.62
Rot. Bonds6

About (3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide

(3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (PubChem CID 54748828) has the molecular formula C25H24FN5O5 and a molecular weight of 493.50 g/mol. Its IUPAC name is (3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
PubChem CID54748828
Molecular FormulaC25H24FN5O5
Molecular Weight493.50 g/mol
Exact Mass493.18
IUPAC Name(3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](C(=O)NCC(C)(C)C#N)O3
InChIInChI=1S/C25H24FN5O5/c1-25(2,11-27)12-30-22(33)16-10-31-19-18(20(32)17(24(31)35)23(34)28-3)29-9-14(21(19)36-16)8-13-4-6-15(26)7-5-13/h4-7,9,16,32H,8,10,12H2,1-3H3,(H,28,34)(H,30,33)/t16-/m0/s1
InChIKeyHMWGDNBQFOSCME-INIZCTEOSA-N
XLogP1.62
TPSA146.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The IUPAC name of (3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-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 54748828) is (3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.
What is the SMILES notation for (3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The canonical SMILES for (3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](C(=O)NCC(C)(C)C#N)O3.
What is the InChIKey of (3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The InChIKey is HMWGDNBQFOSCME-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24FN5O5/c1-25(2,11-27)12-30-22(33)16-10-31-19-18(20(32)17(24(31)35)23(34)28-3)29-9-14(21(19)36-16)8-13-4-6-15(26)7-5-13/h4-7,9,16,32H,8,10,12H2,1-3H3,(H,28,34)(H,30,33)/t16-/m0/s1.
What are the key properties of (3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
(3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide has a molecular weight of 493.50 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-(2-cyano-2-methylpropyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is sourced from PubChem (CID 54748828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).