(7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

C31H39FN6O3 — CID 170510622

IUPAC(7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(Cc2nc3ccccc3n2C)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C31H39FN6O3/c1-20(2)25-17-37(18-28-34-24-9-4-5-10-26(24)36(28)3)19-29(39)33-14-6-8-21-12-13-23(32)22(16-21)31(41)38-15-7-11-27(38)30(40)35-25/h4-5,9-10,12-13,16,20,25,27H,6-8,11,14-15,17-19H2,1-3H3,(H,33,39)(H,35,40)/t25-,27-/m0/s1
InChIKeyJXDQDLSDUAIEDL-BDYUSTAISA-N
MW562.69 g/mol
LogP3.02
Rot. Bonds3

About (7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

(7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (PubChem CID 170510622) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is (7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

Molecular Properties

Compound Name(7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
PubChem CID170510622
Molecular FormulaC31H39FN6O3
Molecular Weight562.69 g/mol
Exact Mass562.31
IUPAC Name(7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(Cc2nc3ccccc3n2C)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C31H39FN6O3/c1-20(2)25-17-37(18-28-34-24-9-4-5-10-26(24)36(28)3)19-29(39)33-14-6-8-21-12-13-23(32)22(16-21)31(41)38-15-7-11-27(38)30(40)35-25/h4-5,9-10,12-13,16,20,25,27H,6-8,11,14-15,17-19H2,1-3H3,(H,33,39)(H,35,40)/t25-,27-/m0/s1
InChIKeyJXDQDLSDUAIEDL-BDYUSTAISA-N
XLogP3.02
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The IUPAC name of (7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (CID 170510622) is (7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.
What is the SMILES notation for (7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The canonical SMILES for (7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is CC(C)[C@@H]1CN(Cc2nc3ccccc3n2C)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The InChIKey is JXDQDLSDUAIEDL-BDYUSTAISA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-20(2)25-17-37(18-28-34-24-9-4-5-10-26(24)36(28)3)19-29(39)33-14-6-8-21-12-13-23(32)22(16-21)31(41)38-15-7-11-27(38)30(40)35-25/h4-5,9-10,12-13,16,20,25,27H,6-8,11,14-15,17-19H2,1-3H3,(H,33,39)(H,35,40)/t25-,27-/m0/s1.
What are the key properties of (7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
(7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione has a molecular weight of 562.69 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-22-fluoro-12-[(1-methylbenzimidazol-2-yl)methyl]-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is sourced from PubChem (CID 170510622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).