7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C28H25ClF2N8O4 — CID 175935569

IUPAC7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CCC(c3ncc(-c4ccnc(OC[C@@H]5COCCO5)c4F)[nH]3)N12
InChIInChI=1S/C28H25ClF2N8O4/c29-19-2-4-21(38-14-34-36-37-38)24(26(19)31)15-9-16-1-3-22(39(16)23(40)10-15)27-33-11-20(35-27)18-5-6-32-28(25(18)30)43-13-17-12-41-7-8-42-17/h2,4-6,10-11,14,16-17,22H,1,3,7-9,12-13H2,(H,33,35)/t16?,17-,22?/m0/s1
InChIKeyKFSFQPNJQRTJEH-JQHMZKTJSA-N
MW611.01 g/mol
LogP3.69
Rot. Bonds7

About 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 175935569) has the molecular formula C28H25ClF2N8O4 and a molecular weight of 611.01 g/mol. Its IUPAC name is 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID175935569
Molecular FormulaC28H25ClF2N8O4
Molecular Weight611.01 g/mol
Exact Mass610.17
IUPAC Name7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CCC(c3ncc(-c4ccnc(OC[C@@H]5COCCO5)c4F)[nH]3)N12
InChIInChI=1S/C28H25ClF2N8O4/c29-19-2-4-21(38-14-34-36-37-38)24(26(19)31)15-9-16-1-3-22(39(16)23(40)10-15)27-33-11-20(35-27)18-5-6-32-28(25(18)30)43-13-17-12-41-7-8-42-17/h2,4-6,10-11,14,16-17,22H,1,3,7-9,12-13H2,(H,33,35)/t16?,17-,22?/m0/s1
InChIKeyKFSFQPNJQRTJEH-JQHMZKTJSA-N
XLogP3.69
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.01
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Related Compounds

(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(methoxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684617
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[dideuterio(hydroxy)methyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162681129
(3S,8aR)-3-[5-(2-amino-3-chloro-4-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058450
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-chloro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169428993
(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
(8aR)-3-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684335
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]-3-fluoro-2-pyridinyl]methanesulfonamide
CID 162684365
(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,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684340
(8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684710
6-[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]-5-fluoro-1,4-dihydro-3,1-benzoxazin-2-one
CID 169058511
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684559

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 175935569) is 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CCC(c3ncc(-c4ccnc(OC[C@@H]5COCCO5)c4F)[nH]3)N12.
What is the InChIKey of 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is KFSFQPNJQRTJEH-JQHMZKTJSA-N. The full InChI is InChI=1S/C28H25ClF2N8O4/c29-19-2-4-21(38-14-34-36-37-38)24(26(19)31)15-9-16-1-3-22(39(16)23(40)10-15)27-33-11-20(35-27)18-5-6-32-28(25(18)30)43-13-17-12-41-7-8-42-17/h2,4-6,10-11,14,16-17,22H,1,3,7-9,12-13H2,(H,33,35)/t16?,17-,22?/m0/s1.
What are the key properties of 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 611.01 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 175935569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).