(15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one

C21H19FN2O5 — CID 6712206

IUPAC(15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
SMILESCOc1cc(C2c3[nH]c4ccc(F)cc4c3C[C@H]3COC(=O)N23)cc(OC)c1O
InChIInChI=1S/C21H19FN2O5/c1-27-16-5-10(6-17(28-2)20(16)25)19-18-14(8-12-9-29-21(26)24(12)19)13-7-11(22)3-4-15(13)23-18/h3-7,12,19,23,25H,8-9H2,1-2H3/t12-,19?/m0/s1
InChIKeyVHFRHIVDBVWKMA-HSLMYDHPSA-N
MW398.39 g/mol
LogP3.50
Rot. Bonds3

About (15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one

(15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one (PubChem CID 6712206) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is (15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one.

Molecular Properties

Compound Name(15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
PubChem CID6712206
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name(15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
SMILESCOc1cc(C2c3[nH]c4ccc(F)cc4c3C[C@H]3COC(=O)N23)cc(OC)c1O
InChIInChI=1S/C21H19FN2O5/c1-27-16-5-10(6-17(28-2)20(16)25)19-18-14(8-12-9-29-21(26)24(12)19)13-7-11(22)3-4-15(13)23-18/h3-7,12,19,23,25H,8-9H2,1-2H3/t12-,19?/m0/s1
InChIKeyVHFRHIVDBVWKMA-HSLMYDHPSA-N
XLogP3.50
TPSA84.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one?
The IUPAC name of (15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one (CID 6712206) is (15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one.
What is the SMILES notation for (15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one?
The canonical SMILES for (15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one is COc1cc(C2c3[nH]c4ccc(F)cc4c3C[C@H]3COC(=O)N23)cc(OC)c1O.
What is the InChIKey of (15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one?
The InChIKey is VHFRHIVDBVWKMA-HSLMYDHPSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-27-16-5-10(6-17(28-2)20(16)25)19-18-14(8-12-9-29-21(26)24(12)19)13-7-11(22)3-4-15(13)23-18/h3-7,12,19,23,25H,8-9H2,1-2H3/t12-,19?/m0/s1.
What are the key properties of (15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one?
(15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one has a molecular weight of 398.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-4-fluoro-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one is sourced from PubChem (CID 6712206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).