N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide

C25H23ClN4O2 — CID 72548101

IUPACN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide
SMILESO=C(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc2cn[nH]c2c1O
InChIInChI=1S/C25H23ClN4O2/c26-19-10-8-17-7-6-16-4-1-2-5-21(16)30(22(17)14-19)13-3-12-27-25(32)20-11-9-18-15-28-29-23(18)24(20)31/h1-2,4-5,8-11,14-15,31H,3,6-7,12-13H2,(H,27,32)(H,28,29)
InChIKeyDOOGUEKWXYEJMM-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.98
Rot. Bonds5

About N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide

N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide (PubChem CID 72548101) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide
PubChem CID72548101
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide
SMILESO=C(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc2cn[nH]c2c1O
InChIInChI=1S/C25H23ClN4O2/c26-19-10-8-17-7-6-16-4-1-2-5-21(16)30(22(17)14-19)13-3-12-27-25(32)20-11-9-18-15-28-29-23(18)24(20)31/h1-2,4-5,8-11,14-15,31H,3,6-7,12-13H2,(H,27,32)(H,28,29)
InChIKeyDOOGUEKWXYEJMM-UHFFFAOYSA-N
XLogP4.98
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 102077746
acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid
CID 167648273
(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid
CID 174189980
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(3,4-dichlorophenyl)sulfonimidoyl]propan-1-amine
CID 166592657
N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide
CID 90308499
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylsulfonylbenzenesulfonamide
CID 71259874
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylsulfonylphenyl)sulfonimidoyl]propan-1-amine
CID 166592688
ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
CID 155383113
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(2,5-dichlorothiophen-3-yl)sulfonimidoyl]propan-1-amine
CID 166592404
(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
CID 155367597
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-indazole-7-carboxamide
CID 39541539

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide?
The IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide (CID 72548101) is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide.
What is the SMILES notation for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide?
The canonical SMILES for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide is O=C(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc2cn[nH]c2c1O.
What is the InChIKey of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide?
The InChIKey is DOOGUEKWXYEJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c26-19-10-8-17-7-6-16-4-1-2-5-21(16)30(22(17)14-19)13-3-12-27-25(32)20-11-9-18-15-28-29-23(18)24(20)31/h1-2,4-5,8-11,14-15,31H,3,6-7,12-13H2,(H,27,32)(H,28,29).
What are the key properties of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide?
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-7-hydroxy-1H-indazole-6-carboxamide is sourced from PubChem (CID 72548101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).