[4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone

C20H23N3O2 — CID 131690608

IUPAC[4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone
SMILESCC1(C(=O)N2CCc3ncnc(-c4ccoc4)c3CC2)CC=CCC1
InChIInChI=1S/C20H23N3O2/c1-20(8-3-2-4-9-20)19(24)23-10-5-16-17(6-11-23)21-14-22-18(16)15-7-12-25-13-15/h2-3,7,12-14H,4-6,8-11H2,1H3
InChIKeyITCZEYVDFZXILA-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.41
Rot. Bonds2

About [4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone

[4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone (PubChem CID 131690608) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone.

Molecular Properties

Compound Name[4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone
PubChem CID131690608
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone
SMILESCC1(C(=O)N2CCc3ncnc(-c4ccoc4)c3CC2)CC=CCC1
InChIInChI=1S/C20H23N3O2/c1-20(8-3-2-4-9-20)19(24)23-10-5-16-17(6-11-23)21-14-22-18(16)15-7-12-25-13-15/h2-3,7,12-14H,4-6,8-11H2,1H3
InChIKeyITCZEYVDFZXILA-UHFFFAOYSA-N
XLogP3.41
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696712
4-(furan-3-yl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155857006
furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 95894359
thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462077
(5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97404823
[(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 124788089
2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118742823
[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
CID 97462108
(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462065
2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131690086
(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154568245
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155850173

Frequently Asked Questions

What is the IUPAC name of [4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
The IUPAC name of [4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone (CID 131690608) is [4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone.
What is the SMILES notation for [4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
The canonical SMILES for [4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone is CC1(C(=O)N2CCc3ncnc(-c4ccoc4)c3CC2)CC=CCC1.
What is the InChIKey of [4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
The InChIKey is ITCZEYVDFZXILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-20(8-3-2-4-9-20)19(24)23-10-5-16-17(6-11-23)21-14-22-18(16)15-7-12-25-13-15/h2-3,7,12-14H,4-6,8-11H2,1H3.
What are the key properties of [4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
[4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone has a molecular weight of 337.42 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylcyclohex-3-en-1-yl)methanone is sourced from PubChem (CID 131690608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).