(1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one

C21H29FN2O2 — CID 170446245

IUPAC(1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one
SMILESCC(C)[C@H]1CO[C@@H]2CCN(Cc3ccc(F)cc3)C[C@H]3CCC(=O)N1C32
InChIInChI=1S/C21H29FN2O2/c1-14(2)18-13-26-19-9-10-23(11-15-3-6-17(22)7-4-15)12-16-5-8-20(25)24(18)21(16)19/h3-4,6-7,14,16,18-19,21H,5,8-13H2,1-2H3/t16-,18-,19-,21?/m1/s1
InChIKeyHSBRCWBIDYWJKK-UHIUIGMWSA-N
MW360.47 g/mol
LogP3.06
Rot. Bonds3

About (1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one

(1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one (PubChem CID 170446245) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is (1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one.

Molecular Properties

Compound Name(1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one
PubChem CID170446245
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name(1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one
SMILESCC(C)[C@H]1CO[C@@H]2CCN(Cc3ccc(F)cc3)C[C@H]3CCC(=O)N1C32
InChIInChI=1S/C21H29FN2O2/c1-14(2)18-13-26-19-9-10-23(11-15-3-6-17(22)7-4-15)12-16-5-8-20(25)24(18)21(16)19/h3-4,6-7,14,16,18-19,21H,5,8-13H2,1-2H3/t16-,18-,19-,21?/m1/s1
InChIKeyHSBRCWBIDYWJKK-UHIUIGMWSA-N
XLogP3.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one with MolForge

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Related Compounds

(4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one
CID 170446312
(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154885326
4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
CID 56880965
(8R,12R)-6-(oxan-2-ylmethyl)-2-propan-2-yl-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one
CID 170611690
(3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95553339
(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26347718
4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56875684
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
CID 95399005
4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56868950
(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
CID 71244864
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]propan-2-amine
CID 83986159
(4aR,8aS)-6-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 29208188

Frequently Asked Questions

What is the IUPAC name of (1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one?
The IUPAC name of (1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one (CID 170446245) is (1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one.
What is the SMILES notation for (1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one?
The canonical SMILES for (1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one is CC(C)[C@H]1CO[C@@H]2CCN(Cc3ccc(F)cc3)C[C@H]3CCC(=O)N1C32.
What is the InChIKey of (1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one?
The InChIKey is HSBRCWBIDYWJKK-UHIUIGMWSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-14(2)18-13-26-19-9-10-23(11-15-3-6-17(22)7-4-15)12-16-5-8-20(25)24(18)21(16)19/h3-4,6-7,14,16,18-19,21H,5,8-13H2,1-2H3/t16-,18-,19-,21?/m1/s1.
What are the key properties of (1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one?
(1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one has a molecular weight of 360.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one is sourced from PubChem (CID 170446245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).