7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one

C18H17N5O2 — CID 162657455

IUPAC7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc2N1
InChIInChI=1S/C18H17N5O2/c24-18-9-25-16-5-12(3-4-13(16)22-18)21-17-6-15-14(7-19-17)20-10-23(15)8-11-1-2-11/h3-7,10-11H,1-2,8-9H2,(H,19,21)(H,22,24)
InChIKeyNQOIVTNXEBEPQR-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.92
Rot. Bonds4

About 7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one

7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 162657455) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID162657455
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc2N1
InChIInChI=1S/C18H17N5O2/c24-18-9-25-16-5-12(3-4-13(16)22-18)21-17-6-15-14(7-19-17)20-10-23(15)8-11-1-2-11/h3-7,10-11H,1-2,8-9H2,(H,19,21)(H,22,24)
InChIKeyNQOIVTNXEBEPQR-UHFFFAOYSA-N
XLogP2.92
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one (CID 162657455) is 7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc2N1.
What is the InChIKey of 7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is NQOIVTNXEBEPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c24-18-9-25-16-5-12(3-4-13(16)22-18)21-17-6-15-14(7-19-17)20-10-23(15)8-11-1-2-11/h3-7,10-11H,1-2,8-9H2,(H,19,21)(H,22,24).
What are the key properties of 7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one?
7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 335.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 162657455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).