1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one

C26H25ClN4O3 — CID 18961723

IUPAC1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1CCN(C(=O)N2Cc3c(Cl)cccc3Oc3ccccc32)CC1
InChIInChI=1S/C26H25ClN4O3/c27-21-4-3-7-23-20(21)18-31(22-5-1-2-6-24(22)34-23)26(33)30-16-14-29(15-17-30)25(32)9-8-19-10-12-28-13-11-19/h1-7,10-13H,8-9,14-18H2
InChIKeyMLTNOOLSKMCLER-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.74
Rot. Bonds3

About 1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one

1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 18961723) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is 1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID18961723
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESO=C(CCc1ccncc1)N1CCN(C(=O)N2Cc3c(Cl)cccc3Oc3ccccc32)CC1
InChIInChI=1S/C26H25ClN4O3/c27-21-4-3-7-23-20(21)18-31(22-5-1-2-6-24(22)34-23)26(33)30-16-14-29(15-17-30)25(32)9-8-19-10-12-28-13-11-19/h1-7,10-13H,8-9,14-18H2
InChIKeyMLTNOOLSKMCLER-UHFFFAOYSA-N
XLogP4.74
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one (CID 18961723) is 1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one is O=C(CCc1ccncc1)N1CCN(C(=O)N2Cc3c(Cl)cccc3Oc3ccccc32)CC1.
What is the InChIKey of 1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is MLTNOOLSKMCLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c27-21-4-3-7-23-20(21)18-31(22-5-1-2-6-24(22)34-23)26(33)30-16-14-29(15-17-30)25(32)9-8-19-10-12-28-13-11-19/h1-7,10-13H,8-9,14-18H2.
What are the key properties of 1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 476.96 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 18961723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).