[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone

C20H22FN3O2 — CID 134071706

IUPAC[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
SMILESCc1nc(-c2ccc(F)cc2)nc2c1CCN(C(=O)C1CCOC1)CC2
InChIInChI=1S/C20H22FN3O2/c1-13-17-6-9-24(20(25)15-8-11-26-12-15)10-7-18(17)23-19(22-13)14-2-4-16(21)5-3-14/h2-5,15H,6-12H2,1H3
InChIKeyHTAIKIZIQOYCKM-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.55
Rot. Bonds2

About [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone

[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone (PubChem CID 134071706) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
PubChem CID134071706
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
SMILESCc1nc(-c2ccc(F)cc2)nc2c1CCN(C(=O)C1CCOC1)CC2
InChIInChI=1S/C20H22FN3O2/c1-13-17-6-9-24(20(25)15-8-11-26-12-15)10-7-18(17)23-19(22-13)14-2-4-16(21)5-3-14/h2-5,15H,6-12H2,1H3
InChIKeyHTAIKIZIQOYCKM-UHFFFAOYSA-N
XLogP2.55
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 24817309
2-(3-fluorophenyl)-4-methyl-7-propyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53014141
2-(4-fluorophenyl)-7-isobutyl-4-methyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53014138
1-[2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methoxypropan-1-one
CID 53147021
2-(4-fluorophenyl)-4-methyl-7-propyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53193698
6-(3-ethoxypropanoyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56742873
1-[2-(4-Fluorophenyl)-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 97404684
2-(Dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 97515601
[4-(4-Fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-4-yl)methanone
CID 97516271
Oxan-4-yl-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97516347
Rel-1-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]-3-methoxy-1-propanone
CID 110196757
1-[2-[4-(4-Fluorophenyl)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110255821

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone (CID 134071706) is [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone is Cc1nc(-c2ccc(F)cc2)nc2c1CCN(C(=O)C1CCOC1)CC2.
What is the InChIKey of [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
The InChIKey is HTAIKIZIQOYCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-13-17-6-9-24(20(25)15-8-11-26-12-15)10-7-18(17)23-19(22-13)14-2-4-16(21)5-3-14/h2-5,15H,6-12H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone has a molecular weight of 355.41 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 134071706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).