(12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C31H30F2N8O3 — CID 146338159

IUPAC(12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESO=C1COc2ccc3nc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc5c(c4)CN(CC(F)F)CC54CC4)nc2n1-3
InChIInChI=1S/C31H30F2N8O3/c32-24(33)16-38-15-19-13-20(5-6-22(19)31(18-38)9-10-31)35-30-34-14-21-27(37-30)41-25-8-7-23-28(36-25)39(26(42)17-44-23)11-3-1-2-4-12-40(41)29(21)43/h2,4-8,13-14,24H,1,3,9-12,15-18H2,(H,34,35,37)/b4-2-
InChIKeyBMCWQSWYLBQXBA-RQOWECAXSA-N
MW600.63 g/mol
LogP3.91
Rot. Bonds4

About (12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

(12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (PubChem CID 146338159) has the molecular formula C31H30F2N8O3 and a molecular weight of 600.63 g/mol. Its IUPAC name is (12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

Molecular Properties

Compound Name(12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
PubChem CID146338159
Molecular FormulaC31H30F2N8O3
Molecular Weight600.63 g/mol
Exact Mass600.24
IUPAC Name(12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESO=C1COc2ccc3nc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc5c(c4)CN(CC(F)F)CC54CC4)nc2n1-3
InChIInChI=1S/C31H30F2N8O3/c32-24(33)16-38-15-19-13-20(5-6-22(19)31(18-38)9-10-31)35-30-34-14-21-27(37-30)41-25-8-7-23-28(36-25)39(26(42)17-44-23)11-3-1-2-4-12-40(41)29(21)43/h2,4-8,13-14,24H,1,3,9-12,15-18H2,(H,34,35,37)/b4-2-
InChIKeyBMCWQSWYLBQXBA-RQOWECAXSA-N
XLogP3.91
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The IUPAC name of (12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 146338159) is (12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.
What is the SMILES notation for (12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The canonical SMILES for (12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is O=C1COc2ccc3nc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc5c(c4)CN(CC(F)F)CC54CC4)nc2n1-3.
What is the InChIKey of (12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The InChIKey is BMCWQSWYLBQXBA-RQOWECAXSA-N. The full InChI is InChI=1S/C31H30F2N8O3/c32-24(33)16-38-15-19-13-20(5-6-22(19)31(18-38)9-10-31)35-30-34-14-21-27(37-30)41-25-8-7-23-28(36-25)39(26(42)17-44-23)11-3-1-2-4-12-40(41)29(21)43/h2,4-8,13-14,24H,1,3,9-12,15-18H2,(H,34,35,37)/b4-2-.
What are the key properties of (12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
(12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione has a molecular weight of 600.63 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is sourced from PubChem (CID 146338159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).