(3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

C16H16F2N2O2 — CID 124791947

IUPAC(3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2cc(F)cc(F)c2)Cc2cccn2C1
InChIInChI=1S/C16H16F2N2O2/c1-22-15-9-19-4-2-3-14(19)8-20(10-15)16(21)11-5-12(17)7-13(18)6-11/h2-7,15H,8-10H2,1H3/t15-/m1/s1
InChIKeyOEECWNJFENMSOX-OAHLLOKOSA-N
MW306.31 g/mol
LogP2.44
Rot. Bonds2

About (3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

(3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (PubChem CID 124791947) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
PubChem CID124791947
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Name(3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2cc(F)cc(F)c2)Cc2cccn2C1
InChIInChI=1S/C16H16F2N2O2/c1-22-15-9-19-4-2-3-14(19)8-20(10-15)16(21)11-5-12(17)7-13(18)6-11/h2-7,15H,8-10H2,1H3/t15-/m1/s1
InChIKeyOEECWNJFENMSOX-OAHLLOKOSA-N
XLogP2.44
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The IUPAC name of (3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (CID 124791947) is (3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.
What is the SMILES notation for (3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The canonical SMILES for (3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is CO[C@H]1CN(C(=O)c2cc(F)cc(F)c2)Cc2cccn2C1.
What is the InChIKey of (3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The InChIKey is OEECWNJFENMSOX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-22-15-9-19-4-2-3-14(19)8-20(10-15)16(21)11-5-12(17)7-13(18)6-11/h2-7,15H,8-10H2,1H3/t15-/m1/s1.
What are the key properties of (3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
(3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone has a molecular weight of 306.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 124791947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).