(16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione

C31H24ClFN4O2 — CID 167603969

IUPAC(16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
SMILESO=C1CC2(CC2)Cc2ccc(Cl)c(F)c2-c2cc(=O)n3c(c21)CC[C@@H]3c1ncc(-c2ccc3[nH]ccc3c2)[nH]1
InChIInChI=1S/C31H24ClFN4O2/c32-20-3-1-18-13-31(8-9-31)14-25(38)28-19(27(18)29(20)33)12-26(39)37-23(28)5-6-24(37)30-35-15-22(36-30)16-2-4-21-17(11-16)7-10-34-21/h1-4,7,10-12,15,24,34H,5-6,8-9,13-14H2,(H,35,36)/t24-/m1/s1
InChIKeyKCYLPBSPQDGPMW-XMMPIXPASA-N
MW539.01 g/mol
LogP6.62
Rot. Bonds2

About (16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione

(16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione (PubChem CID 167603969) has the molecular formula C31H24ClFN4O2 and a molecular weight of 539.01 g/mol. Its IUPAC name is (16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione.

Molecular Properties

Compound Name(16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
PubChem CID167603969
Molecular FormulaC31H24ClFN4O2
Molecular Weight539.01 g/mol
Exact Mass538.16
IUPAC Name(16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
SMILESO=C1CC2(CC2)Cc2ccc(Cl)c(F)c2-c2cc(=O)n3c(c21)CC[C@@H]3c1ncc(-c2ccc3[nH]ccc3c2)[nH]1
InChIInChI=1S/C31H24ClFN4O2/c32-20-3-1-18-13-31(8-9-31)14-25(38)28-19(27(18)29(20)33)12-26(39)37-23(28)5-6-24(37)30-35-15-22(36-30)16-2-4-21-17(11-16)7-10-34-21/h1-4,7,10-12,15,24,34H,5-6,8-9,13-14H2,(H,35,36)/t24-/m1/s1
InChIKeyKCYLPBSPQDGPMW-XMMPIXPASA-N
XLogP6.62
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione with MolForge

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Related Compounds

(16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
CID 167544003
(16R)-16-[5-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
CID 167209401
(16R)-4-chloro-3-fluoro-16-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]spiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
CID 167209397
(16S)-4-chloro-3-fluoro-16-(5-imidazo[1,2-a]pyridin-7-yl-1H-imidazol-2-yl)spiro[10,17-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
CID 167209352
(3S,8aR)-3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169082536
methyl N-[4-[2-[(1S)-1-(15-chloro-16-fluoro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate;sulfane
CID 167661292
(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684137
5-[2-(1H-indol-5-yl)phenyl]-1H-indole
CID 102414263
(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydro-1H-indolizin-5-one
CID 118106087
(E)-3-(1H-indol-5-yl)-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155945779
1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-(1H-indol-5-yl)-4-pyridinyl]-3-methylpyrrolidin-3-amine
CID 139392696
4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide
CID 134314676

Frequently Asked Questions

What is the IUPAC name of (16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?
The IUPAC name of (16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione (CID 167603969) is (16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione.
What is the SMILES notation for (16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?
The canonical SMILES for (16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione is O=C1CC2(CC2)Cc2ccc(Cl)c(F)c2-c2cc(=O)n3c(c21)CC[C@@H]3c1ncc(-c2ccc3[nH]ccc3c2)[nH]1.
What is the InChIKey of (16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?
The InChIKey is KCYLPBSPQDGPMW-XMMPIXPASA-N. The full InChI is InChI=1S/C31H24ClFN4O2/c32-20-3-1-18-13-31(8-9-31)14-25(38)28-19(27(18)29(20)33)12-26(39)37-23(28)5-6-24(37)30-35-15-22(36-30)16-2-4-21-17(11-16)7-10-34-21/h1-4,7,10-12,15,24,34H,5-6,8-9,13-14H2,(H,35,36)/t24-/m1/s1.
What are the key properties of (16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?
(16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione has a molecular weight of 539.01 g/mol, XLogP of 6.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-4-chloro-3-fluoro-16-[5-(1H-indol-5-yl)-1H-imidazol-2-yl]spiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione is sourced from PubChem (CID 167603969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).