(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

C29H22ClFN6O2 — CID 167209352

IUPAC(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
SMILESO=C1NC2(CC2)Cc2ccc(Cl)c(F)c2-c2cc(=O)n3c(c21)CC[C@H]3c1ncc(-c2ccn3ccnc3c2)[nH]1
InChIInChI=1S/C29H22ClFN6O2/c30-18-2-1-16-13-29(6-7-29)35-28(39)25-17(24(16)26(18)31)12-23(38)37-20(25)3-4-21(37)27-33-14-19(34-27)15-5-9-36-10-8-32-22(36)11-15/h1-2,5,8-12,14,21H,3-4,6-7,13H2,(H,33,34)(H,35,39)/t21-/m0/s1
InChIKeyBGIZFPQBCVMUDJ-NRFANRHFSA-N
MW540.99 g/mol
LogP4.70
Rot. Bonds2

About (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

(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 (PubChem CID 167209352) has the molecular formula C29H22ClFN6O2 and a molecular weight of 540.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167209352
Molecular FormulaC29H22ClFN6O2
Molecular Weight540.99 g/mol
Exact Mass540.15
IUPAC Name(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
SMILESO=C1NC2(CC2)Cc2ccc(Cl)c(F)c2-c2cc(=O)n3c(c21)CC[C@H]3c1ncc(-c2ccn3ccnc3c2)[nH]1
InChIInChI=1S/C29H22ClFN6O2/c30-18-2-1-16-13-29(6-7-29)35-28(39)25-17(24(16)26(18)31)12-23(38)37-20(25)3-4-21(37)27-33-14-19(34-27)15-5-9-36-10-8-32-22(36)11-15/h1-2,5,8-12,14,21H,3-4,6-7,13H2,(H,33,34)(H,35,39)/t21-/m0/s1
InChIKeyBGIZFPQBCVMUDJ-NRFANRHFSA-N
XLogP4.70
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.99
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
(13R)-8-chloro-6-fluoro-19-(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(12),2,5,7,9-pentaene-14,1'-cyclopropane]-4,16-dione
CID 175830244
(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
(3R,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(1-hydroxycyclopropyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058546
methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate
CID 162684331
(3S)-3-[5-(2-aminophenyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684158
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC2(CC2)Cc2ccc(Cl)c(F)c2-c2cc(=O)n3c(c21)CC[C@H]3c1ncc(-c2ccn3ccnc3c2)[nH]1.
What is the InChIKey of (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?
The InChIKey is BGIZFPQBCVMUDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H22ClFN6O2/c30-18-2-1-16-13-29(6-7-29)35-28(39)25-17(24(16)26(18)31)12-23(38)37-20(25)3-4-21(37)27-33-14-19(34-27)15-5-9-36-10-8-32-22(36)11-15/h1-2,5,8-12,14,21H,3-4,6-7,13H2,(H,33,34)(H,35,39)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.99 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167209352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).