1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C18H24N4O — CID 97390071

IUPAC1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCn1cc(CN2CCc3ccc(=O)n(CC4CC4)c3CC2)cn1
InChIInChI=1S/C18H24N4O/c1-20-11-15(10-19-20)12-21-8-6-16-4-5-18(23)22(13-14-2-3-14)17(16)7-9-21/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3
InChIKeyVYALOCDHGUTYFA-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.59
Rot. Bonds4

About 1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97390071) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97390071
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCn1cc(CN2CCc3ccc(=O)n(CC4CC4)c3CC2)cn1
InChIInChI=1S/C18H24N4O/c1-20-11-15(10-19-20)12-21-8-6-16-4-5-18(23)22(13-14-2-3-14)17(16)7-9-21/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3
InChIKeyVYALOCDHGUTYFA-UHFFFAOYSA-N
XLogP1.59
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97390071) is 1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is Cn1cc(CN2CCc3ccc(=O)n(CC4CC4)c3CC2)cn1.
What is the InChIKey of 1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is VYALOCDHGUTYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-20-11-15(10-19-20)12-21-8-6-16-4-5-18(23)22(13-14-2-3-14)17(16)7-9-21/h4-5,10-11,14H,2-3,6-9,12-13H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 312.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97390071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).