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

C16H21FN2O2 — CID 75529066

IUPAC(6S)-14-fluoro-9-(2-methylpropyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCC(C)CN1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C16H21FN2O2/c1-11(2)8-18-6-5-14-10-21-16(20)19(14)15-7-13(17)4-3-12(15)9-18/h3-4,7,11,14H,5-6,8-10H2,1-2H3/t14-/m0/s1
InChIKeyKAUJOPPNCZXBMM-AWEZNQCLSA-N
MW292.35 g/mol
LogP3.01
Rot. Bonds2

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

(6S)-14-fluoro-9-(2-methylpropyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529066) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is (6S)-14-fluoro-9-(2-methylpropyl)-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-methylpropyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529066
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name(6S)-14-fluoro-9-(2-methylpropyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCC(C)CN1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C16H21FN2O2/c1-11(2)8-18-6-5-14-10-21-16(20)19(14)15-7-13(17)4-3-12(15)9-18/h3-4,7,11,14H,5-6,8-10H2,1-2H3/t14-/m0/s1
InChIKeyKAUJOPPNCZXBMM-AWEZNQCLSA-N
XLogP3.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1-Methylpyrrolidin-2-yl)methyl hydrogen (2-methylphenyl)carbonimidate
CID 3032669
(6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529109
(6S)-14-fluoro-N-(4-fluorophenyl)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carboxamide
CID 75529079
(6S)-9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529096
5-Hexyl-3-o-tolyloxazolidin-2-one
CID 46887159
3-[3-[2-[3-(Dimethylamino)phenyl]pyrrolidin-1-yl]propyl]-1,3-oxazolidin-2-one
CID 71988894
(4S)-4-Isopropyl-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-YL]-2-oxoethyl}-1,3-oxazolidin-2-one
CID 72851442
(6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529019
(6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529040
(6S)-9-benzoyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529049
(6S)-9-(3,3-dimethylbutanoyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529050
(6S)-14-fluoro-9-hexanoyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529051

Frequently Asked Questions

What is the IUPAC name of (6S)-14-fluoro-9-(2-methylpropyl)-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-methylpropyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529066) is (6S)-14-fluoro-9-(2-methylpropyl)-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-methylpropyl)-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-methylpropyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is CC(C)CN1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of (6S)-14-fluoro-9-(2-methylpropyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is KAUJOPPNCZXBMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-11(2)8-18-6-5-14-10-21-16(20)19(14)15-7-13(17)4-3-12(15)9-18/h3-4,7,11,14H,5-6,8-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (6S)-14-fluoro-9-(2-methylpropyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-14-fluoro-9-(2-methylpropyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 292.35 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-14-fluoro-9-(2-methylpropyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).