(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H18ClN3O — CID 92643914

IUPAC(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccncc1)O2
InChIInChI=1S/C25H18ClN3O/c26-20-7-8-24-21(14-20)23-15-22(19-6-5-16-3-1-2-4-18(16)13-19)28-29(23)25(30-24)17-9-11-27-12-10-17/h1-14,23,25H,15H2/t23-,25+/m1/s1
InChIKeyRYRPNVYMOYEEGV-NOZRDPDXSA-N
MW411.89 g/mol
LogP6.13
Rot. Bonds2

About (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92643914) has the molecular formula C25H18ClN3O and a molecular weight of 411.89 g/mol. Its IUPAC name is (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92643914
Molecular FormulaC25H18ClN3O
Molecular Weight411.89 g/mol
Exact Mass411.11
IUPAC Name(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccncc1)O2
InChIInChI=1S/C25H18ClN3O/c26-20-7-8-24-21(14-20)23-15-22(19-6-5-16-3-1-2-4-18(16)13-19)28-29(23)25(30-24)17-9-11-27-12-10-17/h1-14,23,25H,15H2/t23-,25+/m1/s1
InChIKeyRYRPNVYMOYEEGV-NOZRDPDXSA-N
XLogP6.13
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11903202
(5R,10bR)-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11903203
(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11900934
(5R,10bR)-9-chloro-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25399238
9-chloro-2-(4-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3433409
9-chloro-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121824
(5S,10bS)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836905
(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92847469
(5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836909
2-[(5S,10bS)-9-chloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 92836977
4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136698642
2-[(5R,10bR)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136753417

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92643914) is (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccncc1)O2.
What is the InChIKey of (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is RYRPNVYMOYEEGV-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H18ClN3O/c26-20-7-8-24-21(14-20)23-15-22(19-6-5-16-3-1-2-4-18(16)13-19)28-29(23)25(30-24)17-9-11-27-12-10-17/h1-14,23,25H,15H2/t23-,25+/m1/s1.
What are the key properties of (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 411.89 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92643914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).