3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C28H30N6O3 — CID 42613299

IUPAC3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5ccccc54)ncn3)CC1)C(=O)N2
InChIInChI=1S/C28H30N6O3/c1-37-22-6-7-23-20(16-22)9-14-33(28(36)31-23)21-10-12-32(13-11-21)26-17-24(29-18-30-26)27(35)34-15-8-19-4-2-3-5-25(19)34/h2-7,16-18,21H,8-15H2,1H3,(H,31,36)
InChIKeyYNVCQMNAGYQQAV-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.75
Rot. Bonds4

About 3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 42613299) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID42613299
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5ccccc54)ncn3)CC1)C(=O)N2
InChIInChI=1S/C28H30N6O3/c1-37-22-6-7-23-20(16-22)9-14-33(28(36)31-23)21-10-12-32(13-11-21)26-17-24(29-18-30-26)27(35)34-15-8-19-4-2-3-5-25(19)34/h2-7,16-18,21H,8-15H2,1H3,(H,31,36)
InChIKeyYNVCQMNAGYQQAV-UHFFFAOYSA-N
XLogP3.75
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386651
1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile
CID 42613596
6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 58386616
3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386621
3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane
CID 157164257
3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 25270094
7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386687
3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386453
3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 67339228
6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 42612980
3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-(2-trimethylsilylethynyl)-4-pyridinyl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386520
3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386647

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 42613299) is 3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5ccccc54)ncn3)CC1)C(=O)N2.
What is the InChIKey of 3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is YNVCQMNAGYQQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-37-22-6-7-23-20(16-22)9-14-33(28(36)31-23)21-10-12-32(13-11-21)26-17-24(29-18-30-26)27(35)34-15-8-19-4-2-3-5-25(19)34/h2-7,16-18,21H,8-15H2,1H3,(H,31,36).
What are the key properties of 3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 498.59 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 42613299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).