(5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

C26H22FN3O3 — CID 1177464

IUPAC(5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESCCc1ccc2c(c1)[C@@]1(Oc3c(OC)cccc3[C@H]3CC(c4ccc(F)cc4)=NN31)C(=O)N2
InChIInChI=1S/C26H22FN3O3/c1-3-15-7-12-20-19(13-15)26(25(31)28-20)30-22(18-5-4-6-23(32-2)24(18)33-26)14-21(29-30)16-8-10-17(27)11-9-16/h4-13,22H,3,14H2,1-2H3,(H,28,31)/t22-,26-/m1/s1
InChIKeySTOVDFZFUJDFKB-ATIYNZHBSA-N
MW443.48 g/mol
LogP4.75
Rot. Bonds3

About (5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one

(5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (PubChem CID 1177464) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is (5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
PubChem CID1177464
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name(5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
SMILESCCc1ccc2c(c1)[C@@]1(Oc3c(OC)cccc3[C@H]3CC(c4ccc(F)cc4)=NN31)C(=O)N2
InChIInChI=1S/C26H22FN3O3/c1-3-15-7-12-20-19(13-15)26(25(31)28-20)30-22(18-5-4-6-23(32-2)24(18)33-26)14-21(29-30)16-8-10-17(27)11-9-16/h4-13,22H,3,14H2,1-2H3,(H,28,31)/t22-,26-/m1/s1
InChIKeySTOVDFZFUJDFKB-ATIYNZHBSA-N
XLogP4.75
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,10bS)-5'-bromo-7-methoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422496
(5R,10bR)-5'-ethyl-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422514
(5S,10bS)-5'-chloro-7-methoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422454
(5S,10bS)-7-methoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42454150
(5R,10bS)-5'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 7232001
(5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422526
(5S,10bS)-5'-chloro-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422418
(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177491
(5S,10bS)-5'-chloro-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422413
9-chloro-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 23881192
(5R,10bR)-9-bromo-5'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42418676
(5S,10bR)-5',9-dibromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 98127515

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The IUPAC name of (5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one (CID 1177464) is (5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is CCc1ccc2c(c1)[C@@]1(Oc3c(OC)cccc3[C@H]3CC(c4ccc(F)cc4)=NN31)C(=O)N2.
What is the InChIKey of (5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
The InChIKey is STOVDFZFUJDFKB-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-3-15-7-12-20-19(13-15)26(25(31)28-20)30-22(18-5-4-6-23(32-2)24(18)33-26)14-21(29-30)16-8-10-17(27)11-9-16/h4-13,22H,3,14H2,1-2H3,(H,28,31)/t22-,26-/m1/s1.
What are the key properties of (5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one?
(5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one has a molecular weight of 443.48 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5'-ethyl-2-(4-fluorophenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 1177464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).