(1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C22H31FN2OSi — CID 123817979

IUPAC(1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCC(C)[Si](C#C[C@]1(c2ccccc2F)N=C(N)O[C@@H]2C[C@@H]21)(C(C)C)C(C)C
InChIInChI=1S/C22H31FN2OSi/c1-14(2)27(15(3)4,16(5)6)12-11-22(17-9-7-8-10-19(17)23)18-13-20(18)26-21(24)25-22/h7-10,14-16,18,20H,13H2,1-6H3,(H2,24,25)/t18-,20+,22+/m0/s1
InChIKeyCRKJBKFENOLSCN-CZTZKLFOSA-N
MW386.59 g/mol
LogP4.98
Rot. Bonds4

About (1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 123817979) has the molecular formula C22H31FN2OSi and a molecular weight of 386.59 g/mol. Its IUPAC name is (1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID123817979
Molecular FormulaC22H31FN2OSi
Molecular Weight386.59 g/mol
Exact Mass386.22
IUPAC Name(1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCC(C)[Si](C#C[C@]1(c2ccccc2F)N=C(N)O[C@@H]2C[C@@H]21)(C(C)C)C(C)C
InChIInChI=1S/C22H31FN2OSi/c1-14(2)27(15(3)4,16(5)6)12-11-22(17-9-7-8-10-19(17)23)18-13-20(18)26-21(24)25-22/h7-10,14-16,18,20H,13H2,1-6H3,(H2,24,25)/t18-,20+,22+/m0/s1
InChIKeyCRKJBKFENOLSCN-CZTZKLFOSA-N
XLogP4.98
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401251
4-(2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 78143397
(4S,4aR,8aR)-5,5-difluoro-4-(2-fluorophenyl)-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-2-amine
CID 90029541
(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90441882
(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine
CID 157405724
5-fluoro-4-(2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 78143474
(1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90412335
(4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 118399151
(1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401319
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide
CID 90413072
N-[3-[(1R,5R,6R)-3-amino-5-ethynyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 118399637
(1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401194

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 123817979) is (1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is CC(C)[Si](C#C[C@]1(c2ccccc2F)N=C(N)O[C@@H]2C[C@@H]21)(C(C)C)C(C)C.
What is the InChIKey of (1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is CRKJBKFENOLSCN-CZTZKLFOSA-N. The full InChI is InChI=1S/C22H31FN2OSi/c1-14(2)27(15(3)4,16(5)6)12-11-22(17-9-7-8-10-19(17)23)18-13-20(18)26-21(24)25-22/h7-10,14-16,18,20H,13H2,1-6H3,(H2,24,25)/t18-,20+,22+/m0/s1.
What are the key properties of (1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 386.59 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-(2-fluorophenyl)-5-[2-tri(propan-2-yl)silylethynyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 123817979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).