[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

C13H14F3N3OS — CID 118865833

IUPAC[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)S[C@@]2(CO)[C@@H]1C2(F)F
InChIInChI=1S/C13H14F3N3OS/c1-11(7-4-6(17)2-3-8(7)14)9-12(5-20,13(9,15)16)21-10(18)19-11/h2-4,9,20H,5,17H2,1H3,(H2,18,19)/t9-,11-,12+/m1/s1
InChIKeyDLNCKDQBELQVDH-JLLWLGSASA-N
MW317.34 g/mol
LogP1.68
Rot. Bonds2

About [(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 118865833) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is [(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
PubChem CID118865833
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)S[C@@]2(CO)[C@@H]1C2(F)F
InChIInChI=1S/C13H14F3N3OS/c1-11(7-4-6(17)2-3-8(7)14)9-12(5-20,13(9,15)16)21-10(18)19-11/h2-4,9,20H,5,17H2,1H3,(H2,18,19)/t9-,11-,12+/m1/s1
InChIKeyDLNCKDQBELQVDH-JLLWLGSASA-N
XLogP1.68
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1S,5S,6S)-5-(5-Amino-2,3-difluorophenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866024
(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]ethanol
CID 58377045
(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol
CID 58377103
2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-6-yl]propan-2-ol
CID 89097517
(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 118441199
[(4R,5R,6R)-2-amino-4-(5-amino-2-fluorophenyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-6-yl]methanol
CID 118441200
(1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865829
((1S,5S,6S)-3-Amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl)methanol
CID 118865839
[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 118865841
(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865874
(1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(ethoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865914
((1S,5S,6R)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl)methanol
CID 118865974

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The IUPAC name of [(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 118865833) is [(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.
What is the SMILES notation for [(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The canonical SMILES for [(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is C[C@]1(c2cc(N)ccc2F)N=C(N)S[C@@]2(CO)[C@@H]1C2(F)F.
What is the InChIKey of [(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The InChIKey is DLNCKDQBELQVDH-JLLWLGSASA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-11(7-4-6(17)2-3-8(7)14)9-12(5-20,13(9,15)16)21-10(18)19-11/h2-4,9,20H,5,17H2,1H3,(H2,18,19)/t9-,11-,12+/m1/s1.
What are the key properties of [(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol has a molecular weight of 317.34 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is sourced from PubChem (CID 118865833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).