(10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

C27H25ClN2O — CID 40910787

IUPAC(10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESClc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H25ClN2O/c28-22-12-10-21(11-13-22)24-18-25-23-8-4-5-9-26(23)31-27(30(25)29-24)16-14-20(15-17-27)19-6-2-1-3-7-19/h1-13,20,25H,14-18H2/t20?,25-,27?/m0/s1
InChIKeySZBAWOYCLMZJDQ-DEQUOLNYSA-N
MW428.96 g/mol
LogP6.94
Rot. Bonds2

About (10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

(10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (PubChem CID 40910787) has the molecular formula C27H25ClN2O and a molecular weight of 428.96 g/mol. Its IUPAC name is (10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

Molecular Properties

Compound Name(10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
PubChem CID40910787
Molecular FormulaC27H25ClN2O
Molecular Weight428.96 g/mol
Exact Mass428.17
IUPAC Name(10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESClc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H25ClN2O/c28-22-12-10-21(11-13-22)24-18-25-23-8-4-5-9-26(23)31-27(30(25)29-24)16-14-20(15-17-27)19-6-2-1-3-7-19/h1-13,20,25H,14-18H2/t20?,25-,27?/m0/s1
InChIKeySZBAWOYCLMZJDQ-DEQUOLNYSA-N
XLogP6.94
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3580048
(10bR)-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7408034
(10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40922586
(10bS)-4'-phenyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7549414
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
(10bR)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1388183
(10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40925081
(10bR)-2-(4-bromophenyl)-4'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 8007627
2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]
CID 3324617
2-(2,5-dimethylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3770937
2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3648151
2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3497219

Frequently Asked Questions

What is the IUPAC name of (10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The IUPAC name of (10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (CID 40910787) is (10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].
What is the SMILES notation for (10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The canonical SMILES for (10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCC(c3ccccc3)CC2)cc1.
What is the InChIKey of (10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The InChIKey is SZBAWOYCLMZJDQ-DEQUOLNYSA-N. The full InChI is InChI=1S/C27H25ClN2O/c28-22-12-10-21(11-13-22)24-18-25-23-8-4-5-9-26(23)31-27(30(25)29-24)16-14-20(15-17-27)19-6-2-1-3-7-19/h1-13,20,25H,14-18H2/t20?,25-,27?/m0/s1.
What are the key properties of (10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
(10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] has a molecular weight of 428.96 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is sourced from PubChem (CID 40910787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).