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

C16H18N2O3 — CID 131693513

IUPAC(3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESCOC1CN(C(=O)c2cccc(O)c2)Cc2cccn2C1
InChIInChI=1S/C16H18N2O3/c1-21-15-10-17-7-3-5-13(17)9-18(11-15)16(20)12-4-2-6-14(19)8-12/h2-8,15,19H,9-11H2,1H3
InChIKeyUUCGYDQIJNRXEF-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.86
Rot. Bonds2

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

(3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (PubChem CID 131693513) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name(3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
PubChem CID131693513
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESCOC1CN(C(=O)c2cccc(O)c2)Cc2cccn2C1
InChIInChI=1S/C16H18N2O3/c1-21-15-10-17-7-3-5-13(17)9-18(11-15)16(20)12-4-2-6-14(19)8-12/h2-8,15,19H,9-11H2,1H3
InChIKeyUUCGYDQIJNRXEF-UHFFFAOYSA-N
XLogP1.86
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone with MolForge

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Related Compounds

(3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124791947
[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridazin-4-ylmethanone
CID 124789381
1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124789555
N,N-dimethyl-2-[[2-(3-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide
CID 131694408
1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone
CID 133141860
[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone
CID 131696025
(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124819094
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-pyridazin-4-ylmethanone
CID 131656890
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 79403646
(3-hydroxyphenyl)-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone
CID 131692208
3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 133139705
3-azabicyclo[3.1.0]hexan-3-yl-(3-hydroxyphenyl)methanone
CID 84582108

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The IUPAC name of (3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (CID 131693513) is (3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for (3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The canonical SMILES for (3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is COC1CN(C(=O)c2cccc(O)c2)Cc2cccn2C1.
What is the InChIKey of (3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The InChIKey is UUCGYDQIJNRXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-15-10-17-7-3-5-13(17)9-18(11-15)16(20)12-4-2-6-14(19)8-12/h2-8,15,19H,9-11H2,1H3.
What are the key properties of (3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
(3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone has a molecular weight of 286.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 131693513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).