4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile

C30H29FN4O2 — CID 137355289

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile
SMILESCN1CCOc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C30H29FN4O2/c1-34-10-11-37-29-14-19(5-9-28(29)34)25-8-4-20(12-26(25)18-2-3-21(17-32)27(31)13-18)30(36)35-23-6-7-24(35)16-22(33)15-23/h2-5,8-9,12-14,22-24H,6-7,10-11,15-16,33H2,1H3
InChIKeyOKTDLFUKYWXSDQ-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.95
Rot. Bonds3

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 137355289) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile
PubChem CID137355289
Molecular FormulaC30H29FN4O2
Molecular Weight496.59 g/mol
Exact Mass496.23
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile
SMILESCN1CCOc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C30H29FN4O2/c1-34-10-11-37-29-14-19(5-9-28(29)34)25-8-4-20(12-26(25)18-2-3-21(17-32)27(31)13-18)30(36)35-23-6-7-24(35)16-22(33)15-23/h2-5,8-9,12-14,22-24H,6-7,10-11,15-16,33H2,1H3
InChIKeyOKTDLFUKYWXSDQ-UHFFFAOYSA-N
XLogP4.95
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339425
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339665
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile
CID 135339808
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339648
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339701
4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
CID 135339712
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
CID 135339713
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile
CID 135339397
4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
CID 135339669
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339815
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339636
[(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate
CID 175833659

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile (CID 137355289) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile is CN1CCOc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is OKTDLFUKYWXSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-34-10-11-37-29-14-19(5-9-28(29)34)25-8-4-20(12-26(25)18-2-3-21(17-32)27(31)13-18)30(36)35-23-6-7-24(35)16-22(33)15-23/h2-5,8-9,12-14,22-24H,6-7,10-11,15-16,33H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 496.59 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 137355289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).