7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C19H21N3O4 — CID 136804297

IUPAC7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1cccc2c1OC[C@@H](C(=O)N1CCc3nc[nH]c(=O)c3CC1)C2
InChIInChI=1S/C19H21N3O4/c1-25-16-4-2-3-12-9-13(10-26-17(12)16)19(24)22-7-5-14-15(6-8-22)20-11-21-18(14)23/h2-4,11,13H,5-10H2,1H3,(H,20,21,23)/t13-/m0/s1
InChIKeyOCAPWVJLVHVHQA-ZDUSSCGKSA-N
MW355.39 g/mol
LogP0.96
Rot. Bonds2

About 7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136804297) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136804297
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1cccc2c1OC[C@@H](C(=O)N1CCc3nc[nH]c(=O)c3CC1)C2
InChIInChI=1S/C19H21N3O4/c1-25-16-4-2-3-12-9-13(10-26-17(12)16)19(24)22-7-5-14-15(6-8-22)20-11-21-18(14)23/h2-4,11,13H,5-10H2,1H3,(H,20,21,23)/t13-/m0/s1
InChIKeyOCAPWVJLVHVHQA-ZDUSSCGKSA-N
XLogP0.96
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

9-[(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 95193293
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 72871709
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-(1,4-oxazepan-4-yl)methanone
CID 70718890
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-[4-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 74243509
[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 92595424
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 72854779
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170509426
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
2-cyclopentyl-1-[4-(8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137344339
4-[(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
CID 96573246
(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone
CID 126806775
8-methoxy-N-[4-(4-methylpiperidine-1-carbonyl)cyclohexyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 169417243

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136804297) is 7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1cccc2c1OC[C@@H](C(=O)N1CCc3nc[nH]c(=O)c3CC1)C2.
What is the InChIKey of 7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is OCAPWVJLVHVHQA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-25-16-4-2-3-12-9-13(10-26-17(12)16)19(24)22-7-5-14-15(6-8-22)20-11-21-18(14)23/h2-4,11,13H,5-10H2,1H3,(H,20,21,23)/t13-/m0/s1.
What are the key properties of 7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 355.39 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136804297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).