7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C19H24FN3O2 — CID 136816257

IUPAC7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1cccc(CN2CCc3nc(C(C)C)[nH]c(=O)c3CC2)c1F
InChIInChI=1S/C19H24FN3O2/c1-12(2)18-21-15-8-10-23(9-7-14(15)19(24)22-18)11-13-5-4-6-16(25-3)17(13)20/h4-6,12H,7-11H2,1-3H3,(H,21,22,24)
InChIKeyBCNDTTIPJKVNLP-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.64
Rot. Bonds4

About 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136816257) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136816257
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1cccc(CN2CCc3nc(C(C)C)[nH]c(=O)c3CC2)c1F
InChIInChI=1S/C19H24FN3O2/c1-12(2)18-21-15-8-10-23(9-7-14(15)19(24)22-18)11-13-5-4-6-16(25-3)17(13)20/h4-6,12H,7-11H2,1-3H3,(H,21,22,24)
InChIKeyBCNDTTIPJKVNLP-UHFFFAOYSA-N
XLogP2.64
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136816257) is 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1cccc(CN2CCc3nc(C(C)C)[nH]c(=O)c3CC2)c1F.
What is the InChIKey of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is BCNDTTIPJKVNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-12(2)18-21-15-8-10-23(9-7-14(15)19(24)22-18)11-13-5-4-6-16(25-3)17(13)20/h4-6,12H,7-11H2,1-3H3,(H,21,22,24).
What are the key properties of 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 345.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluoro-3-methoxyphenyl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136816257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).