tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate

C22H24ClFN4O3 — CID 162684703

About tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate

tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate (PubChem CID 162684703) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate
• PubChem CID: 162684703
• Molecular Formula: C22H24ClFN4O3
• Molecular Weight: 446.91 g/mol
• Exact Mass: 446.15
• IUPAC Name: tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2c2ncc[nH]2)C1
• InChI: InChI=1S/C22H24ClFN4O3/c1-22(2,3)31-21(30)27-15-6-5-14(23)19(24)18(15)12-10-13-4-7-16(20-25-8-9-26-20)28(13)17(29)11-12/h5-6,8-9,11,13,16H,4,7,10H2,1-3H3,(H,25,26)(H,27,30)/t13?,16-/m0/s1
• InChIKey: ZKVATJXRRNIJLT-VYIIXAMBSA-N
• XLogP: 5.07
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.91
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate (CID 162684703) is tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2c2ncc[nH]2)C1.

What is the InChIKey of tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate?

The InChIKey is ZKVATJXRRNIJLT-VYIIXAMBSA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c1-22(2,3)31-21(30)27-15-6-5-14(23)19(24)18(15)12-10-13-4-7-16(20-25-8-9-26-20)28(13)17(29)11-12/h5-6,8-9,11,13,16H,4,7,10H2,1-3H3,(H,25,26)(H,27,30)/t13?,16-/m0/s1.

What are the key properties of tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate?

tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate has a molecular weight of 446.91 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate is sourced from PubChem (CID 162684703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).