(2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one

C19H25FN2O3S — CID 134984978

IUPAC(2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@@H](N)Cc1ccccc1F)[C@H]3C2
InChIInChI=1S/C19H25FN2O3S/c1-18(2)13-7-8-19(18)11-26(24,25)22(16(19)10-13)17(23)15(21)9-12-5-3-4-6-14(12)20/h3-6,13,15-16H,7-11,21H2,1-2H3/t13-,15-,16-,19-/m0/s1
InChIKeyVWCFWSXVDHXVIC-FJXLLPKBSA-N
MW380.49 g/mol
LogP2.06
Rot. Bonds3

About (2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one

(2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one (PubChem CID 134984978) has the molecular formula C19H25FN2O3S and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one
PubChem CID134984978
Molecular FormulaC19H25FN2O3S
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Name(2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@@H](N)Cc1ccccc1F)[C@H]3C2
InChIInChI=1S/C19H25FN2O3S/c1-18(2)13-7-8-19(18)11-26(24,25)22(16(19)10-13)17(23)15(21)9-12-5-3-4-6-14(12)20/h3-6,13,15-16H,7-11,21H2,1-2H3/t13-,15-,16-,19-/m0/s1
InChIKeyVWCFWSXVDHXVIC-FJXLLPKBSA-N
XLogP2.06
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one with MolForge

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Related Compounds

(-)-N-[(3R)-3-(4-Fluorophenyl)-pentanoyl]bornane-10,2-sultam
CID 101855420
(-)-N-[(3S)-3-(4-Fluorophenyl-4-methyl)hexanoyl]bornane-10,2-sultam
CID 101855427
(E)-3-(3,4-difluorophenyl)-1-[(1S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one
CID 134847780
[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 134861461
[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone
CID 134884046
(3R)-3-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one
CID 134984977
(E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one
CID 135001349
tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate
CID 139148448
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 11268038
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone
CID 102589269
(2R)-2-(benzhydrylideneamino)-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one
CID 10152085
[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 70797083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one (CID 134984978) is (2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one is CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@@H](N)Cc1ccccc1F)[C@H]3C2.
What is the InChIKey of (2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one?
The InChIKey is VWCFWSXVDHXVIC-FJXLLPKBSA-N. The full InChI is InChI=1S/C19H25FN2O3S/c1-18(2)13-7-8-19(18)11-26(24,25)22(16(19)10-13)17(23)15(21)9-12-5-3-4-6-14(12)20/h3-6,13,15-16H,7-11,21H2,1-2H3/t13-,15-,16-,19-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one?
(2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one has a molecular weight of 380.49 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 134984978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).