8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine

C29H24F2N6O — CID 171743619

IUPAC8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine
SMILES[C-]#[N+]c1ccc(-c2cc3c(N4C5CCC4CC(N)C5)nccn3c2-c2cc3onc(C)c3cc2F)cc1F
InChIInChI=1S/C29H24F2N6O/c1-15-20-12-23(30)22(14-27(20)38-35-15)28-21(16-3-6-25(33-2)24(31)9-16)13-26-29(34-7-8-36(26)28)37-18-4-5-19(37)11-17(32)10-18/h3,6-9,12-14,17-19H,4-5,10-11,32H2,1H3
InChIKeyBIZXNXYFYGBZSK-UHFFFAOYSA-N
MW510.55 g/mol
LogP6.41
Rot. Bonds3

About 8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine

8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 171743619) has the molecular formula C29H24F2N6O and a molecular weight of 510.55 g/mol. Its IUPAC name is 8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID171743619
Molecular FormulaC29H24F2N6O
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine
SMILES[C-]#[N+]c1ccc(-c2cc3c(N4C5CCC4CC(N)C5)nccn3c2-c2cc3onc(C)c3cc2F)cc1F
InChIInChI=1S/C29H24F2N6O/c1-15-20-12-23(30)22(14-27(20)38-35-15)28-21(16-3-6-25(33-2)24(31)9-16)13-26-29(34-7-8-36(26)28)37-18-4-5-19(37)11-17(32)10-18/h3,6-9,12-14,17-19H,4-5,10-11,32H2,1H3
InChIKeyBIZXNXYFYGBZSK-UHFFFAOYSA-N
XLogP6.41
TPSA76.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Related Compounds

N-(4-methyl-3-(3-(piperidin-4-yl)benzo[d]isoxazol-6-yl)phenyl)-2-(pyrrolidin-1-yl)isonicotinamide
CID 44580077
N-cyclohexyl-2-[4-(3,5-dimethyl-4-isoxazolyl)phenyl]-imidazo[1,2-a]pyridin-3-amine
CID 117834606
6-(3-methylpyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)benzo[d]isoxazol-3-amine
CID 45484958
2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[(1S)-1-phenylethyl]imidazo[1,2-a]pyrazin-3-amine
CID 117841269
N-cyclohexyl-7-(3-methyl-1,2-benzoxazol-6-yl)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine
CID 164615879
US10660876, Cmpd No. 52
CID 118322650
N-(3-imidazol-1-ylpropyl)-3-(3-methyl-5-phenyl-[1,2]oxazolo[4,5-b]pyridin-7-yl)pyridin-2-amine
CID 134805968
US12011444, Example 742
CID 156760066
US20240216357, Example 286
CID 165141463
US20240216357, Example 125
CID 171743572
US20240216357, Example 272
CID 171743769
US20240216357, Example 71
CID 171743848

Frequently Asked Questions

What is the IUPAC name of 8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine (CID 171743619) is 8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine is [C-]#[N+]c1ccc(-c2cc3c(N4C5CCC4CC(N)C5)nccn3c2-c2cc3onc(C)c3cc2F)cc1F.
What is the InChIKey of 8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is BIZXNXYFYGBZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O/c1-15-20-12-23(30)22(14-27(20)38-35-15)28-21(16-3-6-25(33-2)24(31)9-16)13-26-29(34-7-8-36(26)28)37-18-4-5-19(37)11-17(32)10-18/h3,6-9,12-14,17-19H,4-5,10-11,32H2,1H3.
What are the key properties of 8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine?
8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 510.55 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(3-fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 171743619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).