[7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone

C21H23FN2O5 — CID 18917459

IUPAC[7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(OCCCO)c2cc(F)ccc21
InChIInChI=1S/C21H23FN2O5/c1-14-12-16(24(27)28)6-7-17(14)21(26)23-9-2-4-20(29-11-3-10-25)18-13-15(22)5-8-19(18)23/h5-8,12-13,20,25H,2-4,9-11H2,1H3
InChIKeyMQMGWIYNEIUPHQ-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.92
Rot. Bonds6

About [7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone

[7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone (PubChem CID 18917459) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is [7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
PubChem CID18917459
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name[7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(OCCCO)c2cc(F)ccc21
InChIInChI=1S/C21H23FN2O5/c1-14-12-16(24(27)28)6-7-17(14)21(26)23-9-2-4-20(29-11-3-10-25)18-13-15(22)5-8-19(18)23/h5-8,12-13,20,25H,2-4,9-11H2,1H3
InChIKeyMQMGWIYNEIUPHQ-UHFFFAOYSA-N
XLogP3.92
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 18917426
2-[[7-fluoro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl 4-methylbenzenesulfonate
CID 19795907
2-[2-[[1-(4-amino-2-methylbenzoyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 69142555
[5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone
CID 11688982
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
(2-methyl-4-nitrophenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 60619760
ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate
CID 19608219
[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 124591735
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
N-[4-[7-chloro-5-[2-(propan-2-ylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70064162

Frequently Asked Questions

What is the IUPAC name of [7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The IUPAC name of [7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone (CID 18917459) is [7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone is Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(OCCCO)c2cc(F)ccc21.
What is the InChIKey of [7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The InChIKey is MQMGWIYNEIUPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-14-12-16(24(27)28)6-7-17(14)21(26)23-9-2-4-20(29-11-3-10-25)18-13-15(22)5-8-19(18)23/h5-8,12-13,20,25H,2-4,9-11H2,1H3.
What are the key properties of [7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
[7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone has a molecular weight of 402.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 18917459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).