[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H19ClN6O2 — CID 90412203

IUPAC[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1C2CCC1C(Nc1nc3cc(Cl)ccc3o1)C2
InChIInChI=1S/C22H19ClN6O2/c23-13-5-8-20-17(11-13)27-22(31-20)26-16-12-14-6-7-19(16)28(14)21(30)15-3-1-2-4-18(15)29-24-9-10-25-29/h1-5,8-11,14,16,19H,6-7,12H2,(H,26,27)
InChIKeyKILDPDDYNRRECB-UHFFFAOYSA-N
MW434.89 g/mol
LogP3.92
Rot. Bonds4

About [2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90412203) has the molecular formula C22H19ClN6O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is [2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90412203
Molecular FormulaC22H19ClN6O2
Molecular Weight434.89 g/mol
Exact Mass434.13
IUPAC Name[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1C2CCC1C(Nc1nc3cc(Cl)ccc3o1)C2
InChIInChI=1S/C22H19ClN6O2/c23-13-5-8-20-17(11-13)27-22(31-20)26-16-12-14-6-7-19(16)28(14)21(30)15-3-1-2-4-18(15)29-24-9-10-25-29/h1-5,8-11,14,16,19H,6-7,12H2,(H,26,27)
InChIKeyKILDPDDYNRRECB-UHFFFAOYSA-N
XLogP3.92
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90412203) is [2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Nc1nc3cc(Cl)ccc3o1)C2.
What is the InChIKey of [2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KILDPDDYNRRECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O2/c23-13-5-8-20-17(11-13)27-22(31-20)26-16-12-14-6-7-19(16)28(14)21(30)15-3-1-2-4-18(15)29-24-9-10-25-29/h1-5,8-11,14,16,19H,6-7,12H2,(H,26,27).
What are the key properties of [2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 434.89 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90412203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).