1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea

C26H24FN5O2 — CID 19019326

IUPAC1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc4c3N(CCN4C)C2=O)c1
InChIInChI=1S/C26H24FN5O2/c1-16-7-5-8-17(15-16)28-26(34)30-24-25(33)32-14-13-31(2)21-12-6-10-19(23(21)32)22(29-24)18-9-3-4-11-20(18)27/h3-12,15,24H,13-14H2,1-2H3,(H2,28,30,34)
InChIKeyBIDDLAPFIYGNCG-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.92
Rot. Bonds3

About 1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea

1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea (PubChem CID 19019326) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea
PubChem CID19019326
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc4c3N(CCN4C)C2=O)c1
InChIInChI=1S/C26H24FN5O2/c1-16-7-5-8-17(15-16)28-26(34)30-24-25(33)32-14-13-31(2)21-12-6-10-19(23(21)32)22(29-24)18-9-3-4-11-20(18)27/h3-12,15,24H,13-14H2,1-2H3,(H2,28,30,34)
InChIKeyBIDDLAPFIYGNCG-UHFFFAOYSA-N
XLogP3.92
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67688024
10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one
CID 10366496
1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 19081149
1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67688112
1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67761206
1-[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67687954
1-[1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 19081282
1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67688027
1-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10364786
1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 11729474
1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67835217
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea (CID 19019326) is 1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc4c3N(CCN4C)C2=O)c1.
What is the InChIKey of 1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea?
The InChIKey is BIDDLAPFIYGNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-16-7-5-8-17(15-16)28-26(34)30-24-25(33)32-14-13-31(2)21-12-6-10-19(23(21)32)22(29-24)18-9-3-4-11-20(18)27/h3-12,15,24H,13-14H2,1-2H3,(H2,28,30,34).
What are the key properties of 1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea?
1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea has a molecular weight of 457.51 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 19019326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).