(1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile

C30H26F3N5OS — CID 174191960

IUPAC(1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5ccccc5F)c3C#N)CC[C@]3(c5scnc5C)[C@H]4C3(F)F)C2)C1
InChIInChI=1S/C30H26F3N5OS/c1-3-22(39)38-14-28(15-38)10-11-37(13-28)27-20(12-34)23(18-6-4-5-7-21(18)31)19-8-9-29(26-17(2)35-16-40-26)25(24(19)36-27)30(29,32)33/h3-7,16,25H,1,8-11,13-15H2,2H3/t25-,29+/m0/s1
InChIKeyZYWGRPDIWQGYSD-ABYGYWHVSA-N
MW561.63 g/mol
LogP5.37
Rot. Bonds4

About (1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile

(1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile (PubChem CID 174191960) has the molecular formula C30H26F3N5OS and a molecular weight of 561.63 g/mol. Its IUPAC name is (1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile.

Molecular Properties

Compound Name(1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile
PubChem CID174191960
Molecular FormulaC30H26F3N5OS
Molecular Weight561.63 g/mol
Exact Mass561.18
IUPAC Name(1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5ccccc5F)c3C#N)CC[C@]3(c5scnc5C)[C@H]4C3(F)F)C2)C1
InChIInChI=1S/C30H26F3N5OS/c1-3-22(39)38-14-28(15-38)10-11-37(13-28)27-20(12-34)23(18-6-4-5-7-21(18)31)19-8-9-29(26-17(2)35-16-40-26)25(24(19)36-27)30(29,32)33/h3-7,16,25H,1,8-11,13-15H2,2H3/t25-,29+/m0/s1
InChIKeyZYWGRPDIWQGYSD-ABYGYWHVSA-N
XLogP5.37
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile?
The IUPAC name of (1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile (CID 174191960) is (1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile.
What is the SMILES notation for (1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile?
The canonical SMILES for (1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5ccccc5F)c3C#N)CC[C@]3(c5scnc5C)[C@H]4C3(F)F)C2)C1.
What is the InChIKey of (1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile?
The InChIKey is ZYWGRPDIWQGYSD-ABYGYWHVSA-N. The full InChI is InChI=1S/C30H26F3N5OS/c1-3-22(39)38-14-28(15-38)10-11-37(13-28)27-20(12-34)23(18-6-4-5-7-21(18)31)19-8-9-29(26-17(2)35-16-40-26)25(24(19)36-27)30(29,32)33/h3-7,16,25H,1,8-11,13-15H2,2H3/t25-,29+/m0/s1.
What are the key properties of (1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile?
(1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile has a molecular weight of 561.63 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bR)-1,1-difluoro-4-(2-fluorophenyl)-1a-(4-methyl-1,3-thiazol-5-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,7b-dihydro-2H-cyclopropa[h]quinoline-5-carbonitrile is sourced from PubChem (CID 174191960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).