5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine

C47H53Cl4N11O2 — CID 160857640

IUPAC5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
SMILESNC1=NN=C(N2CCC(N3Cc4cc(Cl)cc(Cl)c4OCC3Cc3ccc(Cl)cc3)CC2)C1.NC1=NN=C(N2CCC(N3Cc4ccncc4OCC3Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C24H26Cl3N5O.C23H27ClN6O/c25-17-3-1-15(2-4-17)9-20-14-33-24-16(10-18(26)11-21(24)27)13-32(20)19-5-7-31(8-6-19)23-12-22(28)29-30-23;24-18-3-1-16(2-4-18)11-20-15-31-21-13-26-8-5-17(21)14-30(20)19-6-9-29(10-7-19)23-12-22(25)27-28-23/h1-4,10-11,19-20H,5-9,12-14H2,(H2,28,29);1-5,8,13,19-20H,6-7,9-12,14-15H2,(H2,25,27)
InChIKeySKBKSLJYVFMXOW-UHFFFAOYSA-N
MW945.83 g/mol
LogP8.07
Rot. Bonds6

About 5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine

5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine (PubChem CID 160857640) has the molecular formula C47H53Cl4N11O2 and a molecular weight of 945.83 g/mol. Its IUPAC name is 5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
PubChem CID160857640
Molecular FormulaC47H53Cl4N11O2
Molecular Weight945.83 g/mol
Exact Mass943.31
IUPAC Name5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
SMILESNC1=NN=C(N2CCC(N3Cc4cc(Cl)cc(Cl)c4OCC3Cc3ccc(Cl)cc3)CC2)C1.NC1=NN=C(N2CCC(N3Cc4ccncc4OCC3Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C24H26Cl3N5O.C23H27ClN6O/c25-17-3-1-15(2-4-17)9-20-14-33-24-16(10-18(26)11-21(24)27)13-32(20)19-5-7-31(8-6-19)23-12-22(28)29-30-23;24-18-3-1-16(2-4-18)11-20-15-31-21-13-26-8-5-17(21)14-30(20)19-6-9-29(10-7-19)23-12-22(25)27-28-23/h1-4,10-11,19-20H,5-9,12-14H2,(H2,28,29);1-5,8,13,19-20H,6-7,9-12,14-15H2,(H2,25,27)
InChIKeySKBKSLJYVFMXOW-UHFFFAOYSA-N
XLogP8.07
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.83
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 157057863
5-[4-[(2R,5R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 159429680
5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1H-pyrazol-5-yl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 157284026
1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 161182588
1-[(2R)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-1-one
CID 148552003
[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-fluoroazetidin-1-yl)methanone
CID 158284480
5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 157061141
acetic acid;[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-(3-methylazetidin-1-yl)methanone
CID 158666507
acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one
CID 158383470
1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one
CID 157154424
5-[4-[(6S)-6-[(4-methylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 158494273
5-[(3S)-4-[(2S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]-3-methoxypiperidin-1-yl]-4H-pyrazol-3-amine
CID 157061142

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine?
The IUPAC name of 5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine (CID 160857640) is 5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine.
What is the SMILES notation for 5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine?
The canonical SMILES for 5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine is NC1=NN=C(N2CCC(N3Cc4cc(Cl)cc(Cl)c4OCC3Cc3ccc(Cl)cc3)CC2)C1.NC1=NN=C(N2CCC(N3Cc4ccncc4OCC3Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine?
The InChIKey is SKBKSLJYVFMXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl3N5O.C23H27ClN6O/c25-17-3-1-15(2-4-17)9-20-14-33-24-16(10-18(26)11-21(24)27)13-32(20)19-5-7-31(8-6-19)23-12-22(28)29-30-23;24-18-3-1-16(2-4-18)11-20-15-31-21-13-26-8-5-17(21)14-30(20)19-6-9-29(10-7-19)23-12-22(25)27-28-23/h1-4,10-11,19-20H,5-9,12-14H2,(H2,28,29);1-5,8,13,19-20H,6-7,9-12,14-15H2,(H2,25,27).
What are the key properties of 5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine?
5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine has a molecular weight of 945.83 g/mol, XLogP of 8.07, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine;5-[4-[7,9-dichloro-3-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine is sourced from PubChem (CID 160857640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).