(4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one

C25H31FN4O2 — CID 11212796

IUPAC(4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one
SMILESCN(C)CCCN1C[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)OC1=O
InChIInChI=1S/C25H31FN4O2/c1-24-15-18-16-27-30(21-9-7-20(26)8-10-21)22(18)14-19(24)6-4-11-25(24)17-29(23(31)32-25)13-5-12-28(2)3/h7-10,14,16H,4-6,11-13,15,17H2,1-3H3/t24-,25+/m0/s1
InChIKeyRAXGPWGUYYWZSI-LOSJGSFVSA-N
MW438.55 g/mol
LogP4.28
Rot. Bonds5

About (4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one

(4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one (PubChem CID 11212796) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one.

Molecular Properties

Compound Name(4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one
PubChem CID11212796
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name(4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one
SMILESCN(C)CCCN1C[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)OC1=O
InChIInChI=1S/C25H31FN4O2/c1-24-15-18-16-27-30(21-9-7-20(26)8-10-21)22(18)14-19(24)6-4-11-25(24)17-29(23(31)32-25)13-5-12-28(2)3/h7-10,14,16H,4-6,11-13,15,17H2,1-3H3/t24-,25+/m0/s1
InChIKeyRAXGPWGUYYWZSI-LOSJGSFVSA-N
XLogP4.28
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one?
The IUPAC name of (4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one (CID 11212796) is (4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one.
What is the SMILES notation for (4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one?
The canonical SMILES for (4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one is CN(C)CCCN1C[C@@]2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)OC1=O.
What is the InChIKey of (4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one?
The InChIKey is RAXGPWGUYYWZSI-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-24-15-18-16-27-30(21-9-7-20(26)8-10-21)22(18)14-19(24)6-4-11-25(24)17-29(23(31)32-25)13-5-12-28(2)3/h7-10,14,16H,4-6,11-13,15,17H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of (4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one?
(4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one has a molecular weight of 438.55 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5S)-3-[3-(dimethylamino)propyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-oxazolidine-5,5'-4,6,7,8-tetrahydrobenzo[f]indazole]-2-one is sourced from PubChem (CID 11212796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).