1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea

C24H22ClFN8O3 — CID 164992026

About 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea

1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea (PubChem CID 164992026) has the molecular formula C24H22ClFN8O3 and a molecular weight of 524.94 g/mol. Its IUPAC name is 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea
• PubChem CID: 164992026
• Molecular Formula: C24H22ClFN8O3
• Molecular Weight: 524.94 g/mol
• Exact Mass: 524.15
• IUPAC Name: 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc(-c2cn3ncc4c3nc2NCc2cc(F)cnc2O[C@@H](C)CNC4=O)c(Cl)c1
• InChI: InChI=1S/C24H22ClFN8O3/c1-12-7-29-22(35)17-10-31-34-11-18(16-4-3-15(6-19(16)25)32-24(36)27-2)20(33-21(17)34)28-8-13-5-14(26)9-30-23(13)37-12/h3-6,9-12H,7-8H2,1-2H3,(H,28,33)(H,29,35)(H2,27,32,36)/t12-/m0/s1
• InChIKey: GZLYCLMGYRAPFM-LBPRGKRZSA-N
• XLogP: 3.46
• TPSA: 134.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.94
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea?

The IUPAC name of 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea (CID 164992026) is 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea.

What is the SMILES notation for 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea?

The canonical SMILES for 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2cn3ncc4c3nc2NCc2cc(F)cnc2O[C@@H](C)CNC4=O)c(Cl)c1.

What is the InChIKey of 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea?

The InChIKey is GZLYCLMGYRAPFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H22ClFN8O3/c1-12-7-29-22(35)17-10-31-34-11-18(16-4-3-15(6-19(16)25)32-24(36)27-2)20(33-21(17)34)28-8-13-5-14(26)9-30-23(13)37-12/h3-6,9-12H,7-8H2,1-2H3,(H,28,33)(H,29,35)(H2,27,32,36)/t12-/m0/s1.

What are the key properties of 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea?

1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea has a molecular weight of 524.94 g/mol, XLogP of 3.46, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[(11S)-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]-3-methylurea is sourced from PubChem (CID 164992026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).