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

C26H25ClN4O3 — CID 15224913

IUPAC1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCN(C(=O)N2Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C26H25ClN4O3/c27-21-8-9-24-22(16-21)31(18-20-5-1-2-6-23(20)34-24)26(33)30-14-12-29(13-15-30)25(32)10-7-19-4-3-11-28-17-19/h1-6,8-9,11,16-17H,7,10,12-15,18H2
InChIKeyJHRNTFAFYNDUCY-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.74
Rot. Bonds3

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

1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 15224913) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is 1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID15224913
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCN(C(=O)N2Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C26H25ClN4O3/c27-21-8-9-24-22(16-21)31(18-20-5-1-2-6-23(20)34-24)26(33)30-14-12-29(13-15-30)25(32)10-7-19-4-3-11-28-17-19/h1-6,8-9,11,16-17H,7,10,12-15,18H2
InChIKeyJHRNTFAFYNDUCY-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

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

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Launch Full Analysis

Related Compounds

(4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone
CID 15224904
1-[4-(7-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 18961723
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 139702379
3-(4-chlorophenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110422121
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
CID 21497007
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806232
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110611606
3-chloro-N'-[(Z)-4-thiophen-3-ylbut-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
CID 86748370

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one (CID 15224913) is 1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)N1CCN(C(=O)N2Cc3ccccc3Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of 1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is JHRNTFAFYNDUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c27-21-8-9-24-22(16-21)31(18-20-5-1-2-6-23(20)34-24)26(33)30-14-12-29(13-15-30)25(32)10-7-19-4-3-11-28-17-19/h1-6,8-9,11,16-17H,7,10,12-15,18H2.
What are the key properties of 1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-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-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 15224913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).