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

C27H25ClFN7O2 — CID 169082545

IUPAC(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)Oc1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C27H25ClFN7O2/c1-15(2)38-23-6-4-3-5-18(23)20-13-30-27(32-20)22-9-7-17-11-16(12-24(37)36(17)22)25-21(35-14-31-33-34-35)10-8-19(28)26(25)29/h3-6,8,10,12-15,17,22H,7,9,11H2,1-2H3,(H,30,32)/t17?,22-/m0/s1
InChIKeyKPAYQIUVHCSBRE-UGNFMNBCSA-N
MW534.00 g/mol
LogP5.15
Rot. Bonds6

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

(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 169082545) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID169082545
Molecular FormulaC27H25ClFN7O2
Molecular Weight534.00 g/mol
Exact Mass533.17
IUPAC Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCC(C)Oc1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C27H25ClFN7O2/c1-15(2)38-23-6-4-3-5-18(23)20-13-30-27(32-20)22-9-7-17-11-16(12-24(37)36(17)22)25-21(35-14-31-33-34-35)10-8-19(28)26(25)29/h3-6,8,10,12-15,17,22H,7,9,11H2,1-2H3,(H,30,32)/t17?,22-/m0/s1
InChIKeyKPAYQIUVHCSBRE-UGNFMNBCSA-N
XLogP5.15
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.00
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 169082545) is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CC(C)Oc1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1.
What is the InChIKey of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is KPAYQIUVHCSBRE-UGNFMNBCSA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-15(2)38-23-6-4-3-5-18(23)20-13-30-27(32-20)22-9-7-17-11-16(12-24(37)36(17)22)25-21(35-14-31-33-34-35)10-8-19(28)26(25)29/h3-6,8,10,12-15,17,22H,7,9,11H2,1-2H3,(H,30,32)/t17?,22-/m0/s1.
What are the key properties of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 534.00 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-propan-2-yloxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 169082545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).