2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone

C17H19FN2O3 — CID 124791277

IUPAC2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
SMILESCO[C@@H]1CN(C(=O)COc2ccc(F)cc2)Cc2cccn2C1
InChIInChI=1S/C17H19FN2O3/c1-22-16-10-19-8-2-3-14(19)9-20(11-16)17(21)12-23-15-6-4-13(18)5-7-15/h2-8,16H,9-12H2,1H3/t16-/m0/s1
InChIKeyMDTPFHAMXKBIDH-INIZCTEOSA-N
MW318.35 g/mol
LogP2.06
Rot. Bonds4

About 2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone

2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone (PubChem CID 124791277) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
PubChem CID124791277
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
SMILESCO[C@@H]1CN(C(=O)COc2ccc(F)cc2)Cc2cccn2C1
InChIInChI=1S/C17H19FN2O3/c1-22-16-10-19-8-2-3-14(19)9-20(11-16)17(21)12-23-15-6-4-13(18)5-7-15/h2-8,16H,9-12H2,1H3/t16-/m0/s1
InChIKeyMDTPFHAMXKBIDH-INIZCTEOSA-N
XLogP2.06
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1-Methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 828791
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CID 2548580
2-(2-Methoxyphenoxy)-1-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}propan-1-one
CID 16015784
2-(4-Fluorophenoxy)-1-{3-[(2-methylpropyl)[(pyridin-3-YL)methyl]amino]azetidin-1-YL}ethan-1-one
CID 124040986
2-(4-Methoxyphenoxy)-1-{4-[2-(pyridin-2-YL)ethyl]piperazin-1-YL}ethan-1-one
CID 16015758
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 17477968
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethyl)-2-(2-fluorophenoxy)acetamide
CID 44055255
N-(2-(azepan-1-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethyl)-2-(2-fluorophenoxy)acetamide
CID 44055472
2-(2-fluorophenoxy)-N-(2-(1-methyl-1H-pyrrol-2-yl)
CID 44055689
N-(2-azepan-1-ylethyl)-N-ethyl-2-(pyridin-3-yloxy)acetamide
CID 46984128
2-phenoxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 47028463
N-(3-(1H-pyrrol-1-yl)propyl)-2-(4-fluorophenoxy)acetamide
CID 49670811

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone (CID 124791277) is 2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone is CO[C@@H]1CN(C(=O)COc2ccc(F)cc2)Cc2cccn2C1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
The InChIKey is MDTPFHAMXKBIDH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-22-16-10-19-8-2-3-14(19)9-20(11-16)17(21)12-23-15-6-4-13(18)5-7-15/h2-8,16H,9-12H2,1H3/t16-/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone has a molecular weight of 318.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone is sourced from PubChem (CID 124791277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).