1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C17H20N4O — CID 97466834

IUPAC1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=c1ccc2c(n1CC1CC1)CCN(c1ncccn1)CC2
InChIInChI=1S/C17H20N4O/c22-16-5-4-14-6-10-20(17-18-8-1-9-19-17)11-7-15(14)21(16)12-13-2-3-13/h1,4-5,8-9,13H,2-3,6-7,10-12H2
InChIKeyXCVUWQOYUVCTHD-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.65
Rot. Bonds3

About 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97466834) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97466834
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=c1ccc2c(n1CC1CC1)CCN(c1ncccn1)CC2
InChIInChI=1S/C17H20N4O/c22-16-5-4-14-6-10-20(17-18-8-1-9-19-17)11-7-15(14)21(16)12-13-2-3-13/h1,4-5,8-9,13H,2-3,6-7,10-12H2
InChIKeyXCVUWQOYUVCTHD-UHFFFAOYSA-N
XLogP1.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97466834) is 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is O=c1ccc2c(n1CC1CC1)CCN(c1ncccn1)CC2.
What is the InChIKey of 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is XCVUWQOYUVCTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c22-16-5-4-14-6-10-20(17-18-8-1-9-19-17)11-7-15(14)21(16)12-13-2-3-13/h1,4-5,8-9,13H,2-3,6-7,10-12H2.
What are the key properties of 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 296.37 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97466834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).