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

C19H24N4O3 — CID 95894359

IUPACfuran-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCO[C@@H]1CCCN(c2ncnc3c2CCN(C(=O)c2ccoc2)CC3)C1
InChIInChI=1S/C19H24N4O3/c1-25-15-3-2-7-23(11-15)18-16-4-8-22(9-5-17(16)20-13-21-18)19(24)14-6-10-26-12-14/h6,10,12-13,15H,2-5,7-9,11H2,1H3/t15-/m1/s1
InChIKeyDATFJFZWCWHJBI-OAHLLOKOSA-N
MW356.43 g/mol
LogP1.93
Rot. Bonds3

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

furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 95894359) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Namefuran-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID95894359
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Namefuran-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCO[C@@H]1CCCN(c2ncnc3c2CCN(C(=O)c2ccoc2)CC3)C1
InChIInChI=1S/C19H24N4O3/c1-25-15-3-2-7-23(11-15)18-16-4-8-22(9-5-17(16)20-13-21-18)19(24)14-6-10-26-12-14/h6,10,12-13,15H,2-5,7-9,11H2,1H3/t15-/m1/s1
InChIKeyDATFJFZWCWHJBI-OAHLLOKOSA-N
XLogP1.93
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone with MolForge

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Related Compounds

[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone
CID 95896539
1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
CID 56909211
1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95554235
[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)piperidin-1-yl]-(furan-3-yl)methanone
CID 95111503
methyl (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 78919632
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
4-chloro-6-(3-methoxypiperidin-1-yl)-5-methylpyrimidine
CID 102963245
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(furan-3-yl)methanone
CID 122258964
[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
[4-(3-methoxypiperidin-1-yl)-2-pyridinyl]-morpholin-4-ylmethanone
CID 56886009
furan-3-yl-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343060
methyl 4-(5,6,7,8-tetrahydroquinazolin-4-yl)morpholine-2-carboxylate
CID 81005732

Frequently Asked Questions

What is the IUPAC name of furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 95894359) is furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is CO[C@@H]1CCCN(c2ncnc3c2CCN(C(=O)c2ccoc2)CC3)C1.
What is the InChIKey of furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is DATFJFZWCWHJBI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-25-15-3-2-7-23(11-15)18-16-4-8-22(9-5-17(16)20-13-21-18)19(24)14-6-10-26-12-14/h6,10,12-13,15H,2-5,7-9,11H2,1H3/t15-/m1/s1.
What are the key properties of furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 356.43 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 95894359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).