N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide

C24H27N3O4 — CID 40751497

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
SMILESCc1nc2ccccc2c(=O)n1CC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C24H27N3O4/c1-15(2)23(17-9-10-20-21(13-17)31-12-6-11-30-20)26-22(28)14-27-16(3)25-19-8-5-4-7-18(19)24(27)29/h4-5,7-10,13,15,23H,6,11-12,14H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyYYROQJMNBKKVNP-QHCPKHFHSA-N
MW421.50 g/mol
LogP3.38
Rot. Bonds5

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide (PubChem CID 40751497) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
PubChem CID40751497
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
SMILESCc1nc2ccccc2c(=O)n1CC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C24H27N3O4/c1-15(2)23(17-9-10-20-21(13-17)31-12-6-11-30-20)26-22(28)14-27-16(3)25-19-8-5-4-7-18(19)24(27)29/h4-5,7-10,13,15,23H,6,11-12,14H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyYYROQJMNBKKVNP-QHCPKHFHSA-N
XLogP3.38
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 51196146
2-(3-acetyl-2-methylindol-1-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 95081140
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24579327
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-propanoylindol-1-yl)acetamide
CID 95081107
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 41209230
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 41154955
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 40919596
ethyl 4-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545853
ethyl 4-[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545873
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 42941035
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide (CID 40751497) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide is Cc1nc2ccccc2c(=O)n1CC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is YYROQJMNBKKVNP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(2)23(17-9-10-20-21(13-17)31-12-6-11-30-20)26-22(28)14-27-16(3)25-19-8-5-4-7-18(19)24(27)29/h4-5,7-10,13,15,23H,6,11-12,14H2,1-3H3,(H,26,28)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 421.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 40751497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).