methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate

C18H18FN3O3 — CID 136571435

IUPACmethyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(NCc1ccncc1F)C(=O)N2
InChIInChI=1S/C18H18FN3O3/c1-25-18(24)12-3-4-15-11(8-12)2-5-16(17(23)22-15)21-9-13-6-7-20-10-14(13)19/h3-4,6-8,10,16,21H,2,5,9H2,1H3,(H,22,23)
InChIKeyHIWKRDTVHFMLQP-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.05
Rot. Bonds4

About methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate

methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate (PubChem CID 136571435) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
PubChem CID136571435
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Namemethyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(NCc1ccncc1F)C(=O)N2
InChIInChI=1S/C18H18FN3O3/c1-25-18(24)12-3-4-15-11(8-12)2-5-16(17(23)22-15)21-9-13-6-7-20-10-14(13)19/h3-4,6-8,10,16,21H,2,5,9H2,1H3,(H,22,23)
InChIKeyHIWKRDTVHFMLQP-UHFFFAOYSA-N
XLogP2.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate with MolForge

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Related Compounds

methyl 3-[(1,5-dimethylpyrazol-3-yl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
CID 136571433
methyl 3-[[2-(6-hydroxynaphthalen-2-yl)acetyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
CID 166389659
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
3-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
CID 138047081
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate
CID 157433888
dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate
CID 122207365
methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
CID 134584699
methyl 8-(3-chloro-4-pyridinyl)-7-fluoronaphthalene-2-carboxylate
CID 58553441
8-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 167801735
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The IUPAC name of methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate (CID 136571435) is methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate.
What is the SMILES notation for methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The canonical SMILES for methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate is COC(=O)c1ccc2c(c1)CCC(NCc1ccncc1F)C(=O)N2.
What is the InChIKey of methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The InChIKey is HIWKRDTVHFMLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-25-18(24)12-3-4-15-11(8-12)2-5-16(17(23)22-15)21-9-13-6-7-20-10-14(13)19/h3-4,6-8,10,16,21H,2,5,9H2,1H3,(H,22,23).
What are the key properties of methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-4-pyridinyl)methylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylate is sourced from PubChem (CID 136571435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).