1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

C27H24F4N4O4 — CID 166626722

IUPAC1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCc1cc(F)c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H24F4N4O4/c1-15-10-19(28)21(35-25(37)33-17-4-7-32-23(12-17)27(29,30)31)13-18(15)16-2-3-20-22(11-16)39-26(14-24(36)34-20)5-8-38-9-6-26/h2-4,7,10-13H,5-6,8-9,14H2,1H3,(H,34,36)(H2,32,33,35,37)
InChIKeyDDSGVLBTNFTTMV-UHFFFAOYSA-N
MW544.51 g/mol
LogP6.13
Rot. Bonds3

About 1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 166626722) has the molecular formula C27H24F4N4O4 and a molecular weight of 544.51 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID166626722
Molecular FormulaC27H24F4N4O4
Molecular Weight544.51 g/mol
Exact Mass544.17
IUPAC Name1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCc1cc(F)c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H24F4N4O4/c1-15-10-19(28)21(35-25(37)33-17-4-7-32-23(12-17)27(29,30)31)13-18(15)16-2-3-20-22(11-16)39-26(14-24(36)34-20)5-8-38-9-6-26/h2-4,7,10-13H,5-6,8-9,14H2,1H3,(H,34,36)(H2,32,33,35,37)
InChIKeyDDSGVLBTNFTTMV-UHFFFAOYSA-N
XLogP6.13
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 166626722) is 1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is Cc1cc(F)c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is DDSGVLBTNFTTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O4/c1-15-10-19(28)21(35-25(37)33-17-4-7-32-23(12-17)27(29,30)31)13-18(15)16-2-3-20-22(11-16)39-26(14-24(36)34-20)5-8-38-9-6-26/h2-4,7,10-13H,5-6,8-9,14H2,1H3,(H,34,36)(H2,32,33,35,37).
What are the key properties of 1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 544.51 g/mol, XLogP of 6.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 166626722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).