(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

C16H18N4O3 — CID 131681876

IUPAC(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCOc1ncnc2c1CCN(C(=O)c1cc(C3CC3)on1)CC2
InChIInChI=1S/C16H18N4O3/c1-22-15-11-4-6-20(7-5-12(11)17-9-18-15)16(21)13-8-14(23-19-13)10-2-3-10/h8-10H,2-7H2,1H3
InChIKeyBKADZZFYDBANGV-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.59
Rot. Bonds3

About (5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 131681876) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID131681876
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCOc1ncnc2c1CCN(C(=O)c1cc(C3CC3)on1)CC2
InChIInChI=1S/C16H18N4O3/c1-22-15-11-4-6-20(7-5-12(11)17-9-18-15)16(21)13-8-14(23-19-13)10-2-3-10/h8-10H,2-7H2,1H3
InChIKeyBKADZZFYDBANGV-UHFFFAOYSA-N
XLogP1.59
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone with MolForge

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Related Compounds

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone
CID 97381402
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
CID 97381400
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342906
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone
CID 97404879
(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 71805699
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332324
(5-cyclopropyl-1,2-oxazol-3-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 121184581
1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123624
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121161436
(5-cyclopropyl-1,2-oxazol-3-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 63104546
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 119100471

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 131681876) is (5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is COc1ncnc2c1CCN(C(=O)c1cc(C3CC3)on1)CC2.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is BKADZZFYDBANGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-22-15-11-4-6-20(7-5-12(11)17-9-18-15)16(21)13-8-14(23-19-13)10-2-3-10/h8-10H,2-7H2,1H3.
What are the key properties of (5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 314.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 131681876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).