1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one

C29H38N2O3 — CID 110074406

IUPAC1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc3c(c2)CCCO3)Cc2ccccc21
InChIInChI=1S/C29H38N2O3/c1-22(2)19-28(32)31-17-9-5-3-4-8-16-30(21-25-11-6-7-13-26(25)31)29(33)24-14-15-27-23(20-24)12-10-18-34-27/h6-7,11,13-15,20,22H,3-5,8-10,12,16-19,21H2,1-2H3
InChIKeyWNFLNZQJCNQHOJ-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.00
Rot. Bonds3

About 1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one

1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one (PubChem CID 110074406) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is 1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
PubChem CID110074406
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc3c(c2)CCCO3)Cc2ccccc21
InChIInChI=1S/C29H38N2O3/c1-22(2)19-28(32)31-17-9-5-3-4-8-16-30(21-25-11-6-7-13-26(25)31)29(33)24-14-15-27-23(20-24)12-10-18-34-27/h6-7,11,13-15,20,22H,3-5,8-10,12,16-19,21H2,1-2H3
InChIKeyWNFLNZQJCNQHOJ-UHFFFAOYSA-N
XLogP6.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133067465
3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074411
3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 133068338
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
3-methyl-1-[10-(2-morpholin-4-ylpyrimidine-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074401
1-[10-(2,5-dimethylthiophene-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133068060
1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073560
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044
1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 133068726
1-[2-[2-(3-methylbutanoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 133067744
3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 133068336
3-methyl-1-[10-(5-methyl-3-pyridin-4-yl-1,2-oxazole-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110063748

Frequently Asked Questions

What is the IUPAC name of 1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one (CID 110074406) is 1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc3c(c2)CCCO3)Cc2ccccc21.
What is the InChIKey of 1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?
The InChIKey is WNFLNZQJCNQHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-22(2)19-28(32)31-17-9-5-3-4-8-16-30(21-25-11-6-7-13-26(25)31)29(33)24-14-15-27-23(20-24)12-10-18-34-27/h6-7,11,13-15,20,22H,3-5,8-10,12,16-19,21H2,1-2H3.
What are the key properties of 1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one?
1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 462.63 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110074406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).