(3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide

C27H28FN3O3 — CID 153346136

IUPAC(3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide
SMILESC=C1C(F)Oc2cc3nc(NC(=O)C[C@](C)(O)c4ccccc4)n(C4CCC4)c3cc2C2CC12
InChIInChI=1S/C27H28FN3O3/c1-15-18-11-19(18)20-12-22-21(13-23(20)34-25(15)28)29-26(31(22)17-9-6-10-17)30-24(32)14-27(2,33)16-7-4-3-5-8-16/h3-5,7-8,12-13,17-19,25,33H,1,6,9-11,14H2,2H3,(H,29,30,32)/t18?,19?,25?,27-/m0/s1
InChIKeyJEHNGYIOHWMTSM-FECYQZAMSA-N
MW461.54 g/mol
LogP5.35
Rot. Bonds5

About (3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide

(3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide (PubChem CID 153346136) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is (3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide
PubChem CID153346136
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name(3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide
SMILESC=C1C(F)Oc2cc3nc(NC(=O)C[C@](C)(O)c4ccccc4)n(C4CCC4)c3cc2C2CC12
InChIInChI=1S/C27H28FN3O3/c1-15-18-11-19(18)20-12-22-21(13-23(20)34-25(15)28)29-26(31(22)17-9-6-10-17)30-24(32)14-27(2,33)16-7-4-3-5-8-16/h3-5,7-8,12-13,17-19,25,33H,1,6,9-11,14H2,2H3,(H,29,30,32)/t18?,19?,25?,27-/m0/s1
InChIKeyJEHNGYIOHWMTSM-FECYQZAMSA-N
XLogP5.35
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide (CID 153346136) is (3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide is C=C1C(F)Oc2cc3nc(NC(=O)C[C@](C)(O)c4ccccc4)n(C4CCC4)c3cc2C2CC12.
What is the InChIKey of (3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide?
The InChIKey is JEHNGYIOHWMTSM-FECYQZAMSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-15-18-11-19(18)20-12-22-21(13-23(20)34-25(15)28)29-26(31(22)17-9-6-10-17)30-24(32)14-27(2,33)16-7-4-3-5-8-16/h3-5,7-8,12-13,17-19,25,33H,1,6,9-11,14H2,2H3,(H,29,30,32)/t18?,19?,25?,27-/m0/s1.
What are the key properties of (3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide?
(3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide has a molecular weight of 461.54 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-cyclobutyl-14-fluoro-13-methylidene-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 153346136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).