1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea

C31H29FN6O2 — CID 46837048

IUPAC1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea
SMILESCC(C)Cn1c2ccc(NC(=O)Nc3ccccc3F)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C31H29FN6O2/c1-16(2)14-38-25-11-8-17(34-31(40)35-24-7-5-4-6-22(24)32)12-19(25)27-20-13-33-30(39)28(20)26-18(29(27)38)9-10-23-21(26)15-37(3)36-23/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,33,39)(H2,34,35,40)
InChIKeyRIJJCXACYTWGRV-UHFFFAOYSA-N
MW536.61 g/mol
LogP5.98
Rot. Bonds4

About 1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea

1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea (PubChem CID 46837048) has the molecular formula C31H29FN6O2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea
PubChem CID46837048
Molecular FormulaC31H29FN6O2
Molecular Weight536.61 g/mol
Exact Mass536.23
IUPAC Name1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea
SMILESCC(C)Cn1c2ccc(NC(=O)Nc3ccccc3F)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C31H29FN6O2/c1-16(2)14-38-25-11-8-17(34-31(40)35-24-7-5-4-6-22(24)32)12-19(25)27-20-13-33-30(39)28(20)26-18(29(27)38)9-10-23-21(26)15-37(3)36-23/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,33,39)(H2,34,35,40)
InChIKeyRIJJCXACYTWGRV-UHFFFAOYSA-N
XLogP5.98
TPSA92.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea (CID 46837048) is 1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea is CC(C)Cn1c2ccc(NC(=O)Nc3ccccc3F)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea?
The InChIKey is RIJJCXACYTWGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O2/c1-16(2)14-38-25-11-8-17(34-31(40)35-24-7-5-4-6-22(24)32)12-19(25)27-20-13-33-30(39)28(20)26-18(29(27)38)9-10-23-21(26)15-37(3)36-23/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,33,39)(H2,34,35,40).
What are the key properties of 1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea?
1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea has a molecular weight of 536.61 g/mol, XLogP of 5.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea is sourced from PubChem (CID 46837048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).