3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C30H39N5O2 — CID 170591446

IUPAC3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCOc2ccc(CN3CCN(C4CCCCN4)CC3)cc2C1
InChIInChI=1S/C30H39N5O2/c36-30(11-9-24-20-32-27-6-2-1-5-26(24)27)35-17-18-37-28-10-8-23(19-25(28)22-35)21-33-13-15-34(16-14-33)29-7-3-4-12-31-29/h1-2,5-6,8,10,19-20,29,31-32H,3-4,7,9,11-18,21-22H2
InChIKeyKGEZCJCULUUNGQ-UHFFFAOYSA-N
MW501.68 g/mol
LogP3.74
Rot. Bonds6

About 3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 170591446) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
PubChem CID170591446
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Name3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCOc2ccc(CN3CCN(C4CCCCN4)CC3)cc2C1
InChIInChI=1S/C30H39N5O2/c36-30(11-9-24-20-32-27-6-2-1-5-26(24)27)35-17-18-37-28-10-8-23(19-25(28)22-35)21-33-13-15-34(16-14-33)29-7-3-4-12-31-29/h1-2,5-6,8,10,19-20,29,31-32H,3-4,7,9,11-18,21-22H2
InChIKeyKGEZCJCULUUNGQ-UHFFFAOYSA-N
XLogP3.74
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
1-[7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone
CID 91912126
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97017418
1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(1H-indol-3-yl)propan-1-one
CID 94061393
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 18115926
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-chlorophenyl)butan-1-one
CID 26343811
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 19323530
7-[3-(1H-indol-3-yl)propanoyl]-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one
CID 176506843
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 19572376
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(1H-indol-3-yl)propan-1-one
CID 110156926
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 170591446) is 3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is O=C(CCc1c[nH]c2ccccc12)N1CCOc2ccc(CN3CCN(C4CCCCN4)CC3)cc2C1.
What is the InChIKey of 3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The InChIKey is KGEZCJCULUUNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c36-30(11-9-24-20-32-27-6-2-1-5-26(24)27)35-17-18-37-28-10-8-23(19-25(28)22-35)21-33-13-15-34(16-14-33)29-7-3-4-12-31-29/h1-2,5-6,8,10,19-20,29,31-32H,3-4,7,9,11-18,21-22H2.
What are the key properties of 3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 501.68 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-[7-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 170591446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).