methyl 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]-2-pyridinyl]carbamate

C25H21ClFN9O3 — CID 162684331

IUPACmethyl 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]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)ccn1
InChIInChI=1S/C25H21ClFN9O3/c1-39-25(38)32-20-9-13(6-7-28-20)17-11-29-24(31-17)19-4-2-15-8-14(10-21(37)36(15)19)22-18(35-12-30-33-34-35)5-3-16(26)23(22)27/h3,5-7,9-12,15,19H,2,4,8H2,1H3,(H,29,31)(H,28,32,38)/t15-,19+/m1/s1
InChIKeyFBTXUKOVWOKZRA-BEFAXECRSA-N
MW549.95 g/mol
LogP3.94
Rot. Bonds5

About methyl 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]-2-pyridinyl]carbamate

methyl 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]-2-pyridinyl]carbamate (PubChem CID 162684331) has the molecular formula C25H21ClFN9O3 and a molecular weight of 549.95 g/mol. Its IUPAC name is methyl 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]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl 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]-2-pyridinyl]carbamate
PubChem CID162684331
Molecular FormulaC25H21ClFN9O3
Molecular Weight549.95 g/mol
Exact Mass549.14
IUPAC Namemethyl 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]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)ccn1
InChIInChI=1S/C25H21ClFN9O3/c1-39-25(38)32-20-9-13(6-7-28-20)17-11-29-24(31-17)19-4-2-15-8-14(10-21(37)36(15)19)22-18(35-12-30-33-34-35)5-3-16(26)23(22)27/h3,5-7,9-12,15,19H,2,4,8H2,1H3,(H,29,31)(H,28,32,38)/t15-,19+/m1/s1
InChIKeyFBTXUKOVWOKZRA-BEFAXECRSA-N
XLogP3.94
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.95
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 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]-2-pyridinyl]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-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate?
The IUPAC name of methyl 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]-2-pyridinyl]carbamate (CID 162684331) is methyl 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]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl 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]-2-pyridinyl]carbamate?
The canonical SMILES for methyl 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]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)ccn1.
What is the InChIKey of methyl 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]-2-pyridinyl]carbamate?
The InChIKey is FBTXUKOVWOKZRA-BEFAXECRSA-N. The full InChI is InChI=1S/C25H21ClFN9O3/c1-39-25(38)32-20-9-13(6-7-28-20)17-11-29-24(31-17)19-4-2-15-8-14(10-21(37)36(15)19)22-18(35-12-30-33-34-35)5-3-16(26)23(22)27/h3,5-7,9-12,15,19H,2,4,8H2,1H3,(H,29,31)(H,28,32,38)/t15-,19+/m1/s1.
What are the key properties of methyl 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]-2-pyridinyl]carbamate?
methyl 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]-2-pyridinyl]carbamate has a molecular weight of 549.95 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]-2-pyridinyl]carbamate is sourced from PubChem (CID 162684331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).