1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea

C25H22ClF2N3O2 — CID 25181104

IUPAC1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea
SMILESO=C(NCc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1)Nc1c(F)cccc1F
InChIInChI=1S/C25H22ClF2N3O2/c26-19-14-16(15-29-25(33)30-23-20(27)8-5-9-21(23)28)11-12-18(19)24(32)31-13-4-3-7-17-6-1-2-10-22(17)31/h1-2,5-6,8-12,14H,3-4,7,13,15H2,(H2,29,30,33)
InChIKeySRXBHDRYWBAEKG-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.92
Rot. Bonds4

About 1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea

1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea (PubChem CID 25181104) has the molecular formula C25H22ClF2N3O2 and a molecular weight of 469.92 g/mol. Its IUPAC name is 1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea
PubChem CID25181104
Molecular FormulaC25H22ClF2N3O2
Molecular Weight469.92 g/mol
Exact Mass469.14
IUPAC Name1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea
SMILESO=C(NCc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1)Nc1c(F)cccc1F
InChIInChI=1S/C25H22ClF2N3O2/c26-19-14-16(15-29-25(33)30-23-20(27)8-5-9-21(23)28)11-12-18(19)24(32)31-13-4-3-7-17-6-1-2-10-22(17)31/h1-2,5-6,8-12,14H,3-4,7,13,15H2,(H2,29,30,33)
InChIKeySRXBHDRYWBAEKG-UHFFFAOYSA-N
XLogP5.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine
CID 89336572
1-[[2-chloro-4-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea
CID 21083204
N-(2,6-difluorophenyl)-6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-2-carboxamide
CID 109100371
[4-(2,6-difluoroanilino)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109219687
(2,4-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 736346
[6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 87799063
(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031389
(2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 103893098
N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943948
[6-(2,6-difluoroanilino)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109162542
1-[3-(2,3-dihydroindole-1-carbonyl)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 60614335
1-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-[(4-fluorophenyl)methyl]urea
CID 30372619

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea (CID 25181104) is 1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea is O=C(NCc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1)Nc1c(F)cccc1F.
What is the InChIKey of 1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is SRXBHDRYWBAEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O2/c26-19-14-16(15-29-25(33)30-23-20(27)8-5-9-21(23)28)11-12-18(19)24(32)31-13-4-3-7-17-6-1-2-10-22(17)31/h1-2,5-6,8-12,14H,3-4,7,13,15H2,(H2,29,30,33).
What are the key properties of 1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea?
1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 469.92 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 25181104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).