(1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C18H20F2N2O3 — CID 154821626

IUPAC(1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccc(F)c(F)c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C18H20F2N2O3/c1-10(2)14-9-25-18-5-6-21(15(18)8-16(23)22(14)18)17(24)11-3-4-12(19)13(20)7-11/h3-4,7,10,14-15H,5-6,8-9H2,1-2H3/t14-,15+,18-/m0/s1
InChIKeyABJBESJGDURPSG-DAYGRLMNSA-N
MW350.37 g/mol
LogP2.16
Rot. Bonds2

About (1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154821626) has the molecular formula C18H20F2N2O3 and a molecular weight of 350.37 g/mol. Its IUPAC name is (1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154821626
Molecular FormulaC18H20F2N2O3
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name(1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccc(F)c(F)c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C18H20F2N2O3/c1-10(2)14-9-25-18-5-6-21(15(18)8-16(23)22(14)18)17(24)11-3-4-12(19)13(20)7-11/h3-4,7,10,14-15H,5-6,8-9H2,1-2H3/t14-,15+,18-/m0/s1
InChIKeyABJBESJGDURPSG-DAYGRLMNSA-N
XLogP2.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Related Compounds

(1S,4R,8R)-9-(4-chloro-3-methylbenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822644
(1S,4R,8R)-9-(2,6-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821127
(1S,4R,8R)-9-(1-methyl-6-oxopyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816544
(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823027
(1S,4R,8R)-9-(1-methyl-5-phenylpyrazole-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821829
(1S,4R,8R)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504129
(1S,4R,8R)-4-propan-2-yl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816210
1-methyl-5-[(1S,4R,8R)-6-oxo-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]pyrimidine-2,4-dione
CID 154821495
(1S,4R,8R)-9-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154819952
(1S,4R,8R)-9-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155496738
(1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822653
(1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500745

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154821626) is (1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccc(F)c(F)c4)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is ABJBESJGDURPSG-DAYGRLMNSA-N. The full InChI is InChI=1S/C18H20F2N2O3/c1-10(2)14-9-25-18-5-6-21(15(18)8-16(23)22(14)18)17(24)11-3-4-12(19)13(20)7-11/h3-4,7,10,14-15H,5-6,8-9H2,1-2H3/t14-,15+,18-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 350.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154821626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).