N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide

C27H22FN3O3 — CID 21476226

IUPACN-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)Nc2ccc(C(=O)N3CCc4cnoc4-c4ccccc43)c(C)c2)c1
InChIInChI=1S/C27H22FN3O3/c1-16-11-19(14-20(28)12-16)26(32)30-21-7-8-22(17(2)13-21)27(33)31-10-9-18-15-29-34-25(18)23-5-3-4-6-24(23)31/h3-8,11-15H,9-10H2,1-2H3,(H,30,32)
InChIKeyQVWZSAPRJFGUFE-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.55
Rot. Bonds3

About N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide

N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide (PubChem CID 21476226) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide
PubChem CID21476226
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC NameN-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)Nc2ccc(C(=O)N3CCc4cnoc4-c4ccccc43)c(C)c2)c1
InChIInChI=1S/C27H22FN3O3/c1-16-11-19(14-20(28)12-16)26(32)30-21-7-8-22(17(2)13-21)27(33)31-10-9-18-15-29-34-25(18)23-5-3-4-6-24(23)31/h3-8,11-15H,9-10H2,1-2H3,(H,30,32)
InChIKeyQVWZSAPRJFGUFE-UHFFFAOYSA-N
XLogP5.55
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide?
The IUPAC name of N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide (CID 21476226) is N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide.
What is the SMILES notation for N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide?
The canonical SMILES for N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide is Cc1cc(F)cc(C(=O)Nc2ccc(C(=O)N3CCc4cnoc4-c4ccccc43)c(C)c2)c1.
What is the InChIKey of N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide?
The InChIKey is QVWZSAPRJFGUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-16-11-19(14-20(28)12-16)26(32)30-21-7-8-22(17(2)13-21)27(33)31-10-9-18-15-29-34-25(18)23-5-3-4-6-24(23)31/h3-8,11-15H,9-10H2,1-2H3,(H,30,32).
What are the key properties of N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide?
N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide has a molecular weight of 455.49 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydro-[1,2]oxazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-5-methylbenzamide is sourced from PubChem (CID 21476226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).