3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea

C33H37FN4O4 — CID 56835346

About 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea

3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea (PubChem CID 56835346) has the molecular formula C33H37FN4O4 and a molecular weight of 572.68 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea
• PubChem CID: 56835346
• Molecular Formula: C33H37FN4O4
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.28
• IUPAC Name: 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-14-7-8-15-28(27)37(31)4)26-13-6-5-10-23(26)20-42-29(21)18-36(3)33(41)35-25-12-9-11-24(34)16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22-,29+/m0/s1
• InChIKey: KIMVBWBBLXVDQH-IHMCZWCLSA-N
• XLogP: 5.51
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea?

The IUPAC name of 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea (CID 56835346) is 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea.

What is the SMILES notation for 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea?

The canonical SMILES for 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea is C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1cccc(F)c1.

What is the InChIKey of 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea?

The InChIKey is KIMVBWBBLXVDQH-IHMCZWCLSA-N. The full InChI is InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-14-7-8-15-28(27)37(31)4)26-13-6-5-10-23(26)20-42-29(21)18-36(3)33(41)35-25-12-9-11-24(34)16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22-,29+/m0/s1.

What are the key properties of 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea?

3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea has a molecular weight of 572.68 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea is sourced from PubChem (CID 56835346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).