oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate

C28H22Cl2N8O4 — CID 140675080

IUPACoxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2nc(Cl)c([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1)OC1COC1
InChIInChI=1S/C28H22Cl2N8O4/c29-17-3-7-22(37-14-31-35-36-37)21(11-17)16-9-19-6-8-23(38(19)24(39)10-16)25-26(30)34-27(33-25)15-1-4-18(5-2-15)32-28(40)42-20-12-41-13-20/h1-5,7,9-11,14,20,23H,6,8,12-13H2,(H,32,40)(H,33,34)/t23-/m0/s1
InChIKeyKUYBLCMNHDBZAD-QHCPKHFHSA-N
MW605.44 g/mol
LogP4.67
Rot. Bonds6

About oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate

oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate (PubChem CID 140675080) has the molecular formula C28H22Cl2N8O4 and a molecular weight of 605.44 g/mol. Its IUPAC name is oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nameoxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate
PubChem CID140675080
Molecular FormulaC28H22Cl2N8O4
Molecular Weight605.44 g/mol
Exact Mass604.11
IUPAC Nameoxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2nc(Cl)c([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1)OC1COC1
InChIInChI=1S/C28H22Cl2N8O4/c29-17-3-7-22(37-14-31-35-36-37)21(11-17)16-9-19-6-8-23(38(19)24(39)10-16)25-26(30)34-27(33-25)15-1-4-18(5-2-15)32-28(40)42-20-12-41-13-20/h1-5,7,9-11,14,20,23H,6,8,12-13H2,(H,32,40)(H,33,34)/t23-/m0/s1
InChIKeyKUYBLCMNHDBZAD-QHCPKHFHSA-N
XLogP4.67
TPSA141.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate?
The IUPAC name of oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate (CID 140675080) is oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate.
What is the SMILES notation for oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate?
The canonical SMILES for oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate is O=C(Nc1ccc(-c2nc(Cl)c([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1)OC1COC1.
What is the InChIKey of oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate?
The InChIKey is KUYBLCMNHDBZAD-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H22Cl2N8O4/c29-17-3-7-22(37-14-31-35-36-37)21(11-17)16-9-19-6-8-23(38(19)24(39)10-16)25-26(30)34-27(33-25)15-1-4-18(5-2-15)32-28(40)42-20-12-41-13-20/h1-5,7,9-11,14,20,23H,6,8,12-13H2,(H,32,40)(H,33,34)/t23-/m0/s1.
What are the key properties of oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate?
oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate has a molecular weight of 605.44 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl N-[4-[4-chloro-5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 140675080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).