(4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

C19H18FN3O4 — CID 92627136

IUPAC(4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2ccc(OCc3ccccc3F)cc2)NC(=O)N1
InChIInChI=1S/C19H18FN3O4/c20-15-4-2-1-3-12(15)11-27-14-7-5-13(6-8-14)21-18(25)16-9-10-17(24)23-19(26)22-16/h1-8,16H,9-11H2,(H,21,25)(H2,22,23,24,26)/t16-/m0/s1
InChIKeyXSBKCJCBEAJQJK-INIZCTEOSA-N
MW371.37 g/mol
LogP2.33
Rot. Bonds5

About (4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

(4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide (PubChem CID 92627136) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is (4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
PubChem CID92627136
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name(4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2ccc(OCc3ccccc3F)cc2)NC(=O)N1
InChIInChI=1S/C19H18FN3O4/c20-15-4-2-1-3-12(15)11-27-14-7-5-13(6-8-14)21-18(25)16-9-10-17(24)23-19(26)22-16/h1-8,16H,9-11H2,(H,21,25)(H2,22,23,24,26)/t16-/m0/s1
InChIKeyXSBKCJCBEAJQJK-INIZCTEOSA-N
XLogP2.33
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2-fluorophenyl)methoxy]phenyl]morpholine-3-carboxamide
CID 119762553
N-[4-[(2-fluorophenyl)methoxy]phenyl]piperidine-3-carboxamide
CID 119311313
(2S,5R)-5-(aminomethyl)-N-[4-[(2-fluorophenyl)methoxy]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120791011
N-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110689759
(4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide
CID 125179501
N-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 42889996
(2R)-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 95327018
(5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide
CID 134692551
(4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide
CID 163758060
(4S)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
CID 125156753
(4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
CID 125156754
2-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]acetic acid
CID 24710537

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The IUPAC name of (4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide (CID 92627136) is (4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide.
What is the SMILES notation for (4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The canonical SMILES for (4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide is O=C1CC[C@@H](C(=O)Nc2ccc(OCc3ccccc3F)cc2)NC(=O)N1.
What is the InChIKey of (4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The InChIKey is XSBKCJCBEAJQJK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18FN3O4/c20-15-4-2-1-3-12(15)11-27-14-7-5-13(6-8-14)21-18(25)16-9-10-17(24)23-19(26)22-16/h1-8,16H,9-11H2,(H,21,25)(H2,22,23,24,26)/t16-/m0/s1.
What are the key properties of (4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
(4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide has a molecular weight of 371.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide is sourced from PubChem (CID 92627136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).