6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine

C32H32N8O2 — CID 169243601

IUPAC6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine
SMILESc1ccc2c(c1)Oc1ccncc1N=C2N1CCNCC1.c1ccc2c(c1)Oc1cnccc1N=C2N1CCNCC1
InChIInChI=1S/2C16H16N4O/c1-2-4-14-12(3-1)16(20-9-7-17-8-10-20)19-13-11-18-6-5-15(13)21-14;1-2-4-14-12(3-1)16(20-9-7-17-8-10-20)19-13-5-6-18-11-15(13)21-14/h2*1-6,11,17H,7-10H2
InChIKeyBTGXQWAHXZHKTM-UHFFFAOYSA-N
MW560.66 g/mol
LogP4.34
Rot. Bonds

About 6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine

6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine (PubChem CID 169243601) has the molecular formula C32H32N8O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine
PubChem CID169243601
Molecular FormulaC32H32N8O2
Molecular Weight560.66 g/mol
Exact Mass560.26
IUPAC Name6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine
SMILESc1ccc2c(c1)Oc1ccncc1N=C2N1CCNCC1.c1ccc2c(c1)Oc1cnccc1N=C2N1CCNCC1
InChIInChI=1S/2C16H16N4O/c1-2-4-14-12(3-1)16(20-9-7-17-8-10-20)19-13-11-18-6-5-15(13)21-14;1-2-4-14-12(3-1)16(20-9-7-17-8-10-20)19-13-5-6-18-11-15(13)21-14/h2*1-6,11,17H,7-10H2
InChIKeyBTGXQWAHXZHKTM-UHFFFAOYSA-N
XLogP4.34
TPSA99.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine
CID 67943518
6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166248513
6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine
CID 42688090
6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 70036913
8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine
CID 143306427
1-[2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)ethyl]imidazolidin-2-one
CID 166248297
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279
(5Z)-5-chromeno[2,3-c]pyridin-5-ylidenechromeno[2,3-c]pyridine
CID 118396540
8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CID 11749707
1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 11603262
6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 46335399

Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine?
The IUPAC name of 6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine (CID 169243601) is 6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine.
What is the SMILES notation for 6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine?
The canonical SMILES for 6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine is c1ccc2c(c1)Oc1ccncc1N=C2N1CCNCC1.c1ccc2c(c1)Oc1cnccc1N=C2N1CCNCC1.
What is the InChIKey of 6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine?
The InChIKey is BTGXQWAHXZHKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N4O/c1-2-4-14-12(3-1)16(20-9-7-17-8-10-20)19-13-11-18-6-5-15(13)21-14;1-2-4-14-12(3-1)16(20-9-7-17-8-10-20)19-13-5-6-18-11-15(13)21-14/h2*1-6,11,17H,7-10H2.
What are the key properties of 6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine?
6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine has a molecular weight of 560.66 g/mol, XLogP of 4.34, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine is sourced from PubChem (CID 169243601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).