N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide

C22H20ClN7O2 — CID 126506527

IUPACN-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
SMILESNc1noc2c(N3C[C@@H]4CC[C@H]3[C@@H]4NC(=O)c3ccc(-n4cnnc4)cc3Cl)cccc12
InChIInChI=1S/C22H20ClN7O2/c23-16-8-13(29-10-25-26-11-29)5-6-14(16)22(31)27-19-12-4-7-17(19)30(9-12)18-3-1-2-15-20(18)32-28-21(15)24/h1-3,5-6,8,10-12,17,19H,4,7,9H2,(H2,24,28)(H,27,31)/t12-,17-,19+/m0/s1
InChIKeyFLNPXMGZRFVFQW-OYYNGEPBSA-N
MW449.90 g/mol
LogP3.04
Rot. Bonds4

About N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide

N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 126506527) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID126506527
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC NameN-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
SMILESNc1noc2c(N3C[C@@H]4CC[C@H]3[C@@H]4NC(=O)c3ccc(-n4cnnc4)cc3Cl)cccc12
InChIInChI=1S/C22H20ClN7O2/c23-16-8-13(29-10-25-26-11-29)5-6-14(16)22(31)27-19-12-4-7-17(19)30(9-12)18-3-1-2-15-20(18)32-28-21(15)24/h1-3,5-6,8,10-12,17,19H,4,7,9H2,(H2,24,28)(H,27,31)/t12-,17-,19+/m0/s1
InChIKeyFLNPXMGZRFVFQW-OYYNGEPBSA-N
XLogP3.04
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide with MolForge

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Related Compounds

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N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 159487854
N-[(3R)-1-(3-amino-4-chloro-5-methyl-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 118457032
2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
CID 6458239
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CID 46963454
N-[(3S,4S)-1-(3-amino-1,2-benzoxazol-7-yl)-4-hydroxypyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide
CID 144947274
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CID 118456884
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CID 145141305
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-ethyl-5-oxo-1,2,4-triazol-4-yl)benzamide
CID 129098546
2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 110244400
2-chloro-N-[(3S)-3-(3-fluorophenyl)-8-methyl-2,4,10,10a-tetrahydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 167031514
propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide (CID 126506527) is N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide is Nc1noc2c(N3C[C@@H]4CC[C@H]3[C@@H]4NC(=O)c3ccc(-n4cnnc4)cc3Cl)cccc12.
What is the InChIKey of N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is FLNPXMGZRFVFQW-OYYNGEPBSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c23-16-8-13(29-10-25-26-11-29)5-6-14(16)22(31)27-19-12-4-7-17(19)30(9-12)18-3-1-2-15-20(18)32-28-21(15)24/h1-3,5-6,8,10-12,17,19H,4,7,9H2,(H2,24,28)(H,27,31)/t12-,17-,19+/m0/s1.
What are the key properties of N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 449.90 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,7R)-2-(3-amino-1,2-benzoxazol-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 126506527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).