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

C26H19ClF2N8O3 — CID 169058511

IUPAC6-[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
SMILESO=C1Nc2ccc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c(F)c2CO1
InChIInChI=1S/C26H19ClF2N8O3/c27-16-3-6-19(36-11-31-34-35-36)22(24(16)29)12-7-13-1-5-20(37(13)21(38)8-12)25-30-9-18(32-25)14-2-4-17-15(23(14)28)10-40-26(39)33-17/h2-4,6,8-9,11,13,20H,1,5,7,10H2,(H,30,32)(H,33,39)/t13-,20+/m1/s1
InChIKeyROCAVDUDXDRAQM-XCLFUZPHSA-N
MW564.94 g/mol
LogP4.57
Rot. Bonds4

About 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

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 (PubChem CID 169058511) has the molecular formula C26H19ClF2N8O3 and a molecular weight of 564.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID169058511
Molecular FormulaC26H19ClF2N8O3
Molecular Weight564.94 g/mol
Exact Mass564.12
IUPAC Name6-[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
SMILESO=C1Nc2ccc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c(F)c2CO1
InChIInChI=1S/C26H19ClF2N8O3/c27-16-3-6-19(36-11-31-34-35-36)22(24(16)29)12-7-13-1-5-20(37(13)21(38)8-12)25-30-9-18(32-25)14-2-4-17-15(23(14)28)10-40-26(39)33-17/h2-4,6,8-9,11,13,20H,1,5,7,10H2,(H,30,32)(H,33,39)/t13-,20+/m1/s1
InChIKeyROCAVDUDXDRAQM-XCLFUZPHSA-N
XLogP4.57
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.94
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indazol-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058564
(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,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058458
(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
(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
(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)-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
(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
N-[2-[2-[(3S,8aS)-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]phenyl]acetamide
CID 169058478
(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684704

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2ccc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c(F)c2CO1.
What is the InChIKey of 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?
The InChIKey is ROCAVDUDXDRAQM-XCLFUZPHSA-N. The full InChI is InChI=1S/C26H19ClF2N8O3/c27-16-3-6-19(36-11-31-34-35-36)22(24(16)29)12-7-13-1-5-20(37(13)21(38)8-12)25-30-9-18(32-25)14-2-4-17-15(23(14)28)10-40-26(39)33-17/h2-4,6,8-9,11,13,20H,1,5,7,10H2,(H,30,32)(H,33,39)/t13-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 564.94 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169058511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).