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

C14H15N3O2 — CID 97381248

IUPACfuran-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1ncnc2c1CCN(C(=O)c1ccoc1)CC2
InChIInChI=1S/C14H15N3O2/c1-10-12-2-5-17(6-3-13(12)16-9-15-10)14(18)11-4-7-19-8-11/h4,7-9H,2-3,5-6H2,1H3
InChIKeyZFAVHPNLMCOOGT-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.62
Rot. Bonds1

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

furan-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 97381248) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is furan-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Namefuran-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID97381248
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namefuran-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESCc1ncnc2c1CCN(C(=O)c1ccoc1)CC2
InChIInChI=1S/C14H15N3O2/c1-10-12-2-5-17(6-3-13(12)16-9-15-10)14(18)11-4-7-19-8-11/h4,7-9H,2-3,5-6H2,1H3
InChIKeyZFAVHPNLMCOOGT-UHFFFAOYSA-N
XLogP1.62
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of furan-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of furan-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 97381248) is furan-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for furan-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for furan-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is Cc1ncnc2c1CCN(C(=O)c1ccoc1)CC2.
What is the InChIKey of furan-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is ZFAVHPNLMCOOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-12-2-5-17(6-3-13(12)16-9-15-10)14(18)11-4-7-19-8-11/h4,7-9H,2-3,5-6H2,1H3.
What are the key properties of furan-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
furan-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 257.29 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 97381248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).