methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate

C26H22ClF3N4O4 — CID 169429004

IUPACmethyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(OC(F)F)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1
InChIInChI=1S/C26H22ClF3N4O4/c1-37-26(36)32-15-4-2-13(3-5-15)18-12-31-24(33-18)19-8-6-16-10-14(11-21(35)34(16)19)22-20(38-25(29)30)9-7-17(27)23(22)28/h2-5,7,9,11-12,16,19,25H,6,8,10H2,1H3,(H,31,33)(H,32,36)/t16-,19+/m1/s1
InChIKeyBAQNISDOFDTQKU-APWZRJJASA-N
MW546.93 g/mol
LogP6.17
Rot. Bonds6

About methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 169429004) has the molecular formula C26H22ClF3N4O4 and a molecular weight of 546.93 g/mol. Its IUPAC name is methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
PubChem CID169429004
Molecular FormulaC26H22ClF3N4O4
Molecular Weight546.93 g/mol
Exact Mass546.13
IUPAC Namemethyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(OC(F)F)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1
InChIInChI=1S/C26H22ClF3N4O4/c1-37-26(36)32-15-4-2-13(3-5-15)18-12-31-24(33-18)19-8-6-16-10-14(11-21(35)34(16)19)22-20(38-25(29)30)9-7-17(27)23(22)28/h2-5,7,9,11-12,16,19,25H,6,8,10H2,1H3,(H,31,33)(H,32,36)/t16-,19+/m1/s1
InChIKeyBAQNISDOFDTQKU-APWZRJJASA-N
XLogP6.17
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 169429004) is methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(OC(F)F)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1.
What is the InChIKey of methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The InChIKey is BAQNISDOFDTQKU-APWZRJJASA-N. The full InChI is InChI=1S/C26H22ClF3N4O4/c1-37-26(36)32-15-4-2-13(3-5-15)18-12-31-24(33-18)19-8-6-16-10-14(11-21(35)34(16)19)22-20(38-25(29)30)9-7-17(27)23(22)28/h2-5,7,9,11-12,16,19,25H,6,8,10H2,1H3,(H,31,33)(H,32,36)/t16-,19+/m1/s1.
What are the key properties of methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?
methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 546.93 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 169429004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).