[(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

C19H21N3O2 — CID 124788089

IUPAC[(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESO=C([C@@H]1CCCO1)N1CCc2ncnc(-c3ccccc3)c2CC1
InChIInChI=1S/C19H21N3O2/c23-19(17-7-4-12-24-17)22-10-8-15-16(9-11-22)20-13-21-18(15)14-5-2-1-3-6-14/h1-3,5-6,13,17H,4,7-12H2/t17-/m0/s1
InChIKeyYNWBULKTPATHBT-KRWDZBQOSA-N
MW323.40 g/mol
LogP2.25
Rot. Bonds2

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

[(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 124788089) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID124788089
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name[(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESO=C([C@@H]1CCCO1)N1CCc2ncnc(-c3ccccc3)c2CC1
InChIInChI=1S/C19H21N3O2/c23-19(17-7-4-12-24-17)22-10-8-15-16(9-11-22)20-13-21-18(15)14-5-2-1-3-6-14/h1-3,5-6,13,17H,4,7-12H2/t17-/m0/s1
InChIKeyYNWBULKTPATHBT-KRWDZBQOSA-N
XLogP2.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone with MolForge

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Related Compounds

(4-benzylidenepiperidin-1-yl)-(oxolan-2-yl)methanone
CID 71977470
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
oxolan-2-yl-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 169413850
[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 125177029
N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 97413494
[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 71836280
5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 129417447
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104855979
[(2S)-oxolan-2-yl]-[4-[5-(5-phenyltetrazol-2-yl)pentyl]piperazin-1-yl]methanone
CID 52525383
[(2R)-oxolan-2-yl]-[4-(5-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 126454402

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of [(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 124788089) is [(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for [(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for [(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is O=C([C@@H]1CCCO1)N1CCc2ncnc(-c3ccccc3)c2CC1.
What is the InChIKey of [(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is YNWBULKTPATHBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-19(17-7-4-12-24-17)22-10-8-15-16(9-11-22)20-13-21-18(15)14-5-2-1-3-6-14/h1-3,5-6,13,17H,4,7-12H2/t17-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
[(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 323.40 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 124788089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).