(6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C20H21FN2O3 — CID 75529104

IUPAC(6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOc1ccccc1CN1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C20H21FN2O3/c1-25-19-5-3-2-4-15(19)12-22-9-8-17-13-26-20(24)23(17)18-10-16(21)7-6-14(18)11-22/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m0/s1
InChIKeyPIXOHDSMHOYPAQ-KRWDZBQOSA-N
MW356.40 g/mol
LogP3.57
Rot. Bonds3

About (6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529104) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

Compound Name(6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529104
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOc1ccccc1CN1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C20H21FN2O3/c1-25-19-5-3-2-4-15(19)12-22-9-8-17-13-26-20(24)23(17)18-10-16(21)7-6-14(18)11-22/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m0/s1
InChIKeyPIXOHDSMHOYPAQ-KRWDZBQOSA-N
XLogP3.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The IUPAC name of (6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529104) is (6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.
What is the SMILES notation for (6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The canonical SMILES for (6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is COc1ccccc1CN1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of (6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is PIXOHDSMHOYPAQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-25-19-5-3-2-4-15(19)12-22-9-8-17-13-26-20(24)23(17)18-10-16(21)7-6-14(18)11-22/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m0/s1.
What are the key properties of (6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 356.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).