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

C19H25N5O — CID 97390083

IUPAC7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=c1ccc2c(n1CCN1CCCC1)CCN(c1ncccn1)CC2
InChIInChI=1S/C19H25N5O/c25-18-5-4-16-6-12-23(19-20-8-3-9-21-19)13-7-17(16)24(18)15-14-22-10-1-2-11-22/h3-5,8-9H,1-2,6-7,10-15H2
InChIKeyLDPHKHATMCAKIZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.34
Rot. Bonds4

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

7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97390083) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97390083
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=c1ccc2c(n1CCN1CCCC1)CCN(c1ncccn1)CC2
InChIInChI=1S/C19H25N5O/c25-18-5-4-16-6-12-23(19-20-8-3-9-21-19)13-7-17(16)24(18)15-14-22-10-1-2-11-22/h3-5,8-9H,1-2,6-7,10-15H2
InChIKeyLDPHKHATMCAKIZ-UHFFFAOYSA-N
XLogP1.34
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97390083) is 7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is O=c1ccc2c(n1CCN1CCCC1)CCN(c1ncccn1)CC2.
What is the InChIKey of 7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is LDPHKHATMCAKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c25-18-5-4-16-6-12-23(19-20-8-3-9-21-19)13-7-17(16)24(18)15-14-22-10-1-2-11-22/h3-5,8-9H,1-2,6-7,10-15H2.
What are the key properties of 7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 339.44 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyrimidin-2-yl-1-(2-pyrrolidin-1-ylethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97390083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).