4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol

C21H21ClN2O2 — CID 46032858

IUPAC4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1cccc(C2c3cccn3CCCN2Cc2cc(Cl)ccc2O)c1
InChIInChI=1S/C21H21ClN2O2/c22-17-7-8-20(26)16(12-17)14-24-11-3-10-23-9-2-6-19(23)21(24)15-4-1-5-18(25)13-15/h1-2,4-9,12-13,21,25-26H,3,10-11,14H2
InChIKeyPLVRWDRFJXXNNK-UHFFFAOYSA-N
MW368.86 g/mol
LogP4.55
Rot. Bonds3

About 4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol

4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 46032858) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
PubChem CID46032858
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1cccc(C2c3cccn3CCCN2Cc2cc(Cl)ccc2O)c1
InChIInChI=1S/C21H21ClN2O2/c22-17-7-8-20(26)16(12-17)14-24-11-3-10-23-9-2-6-19(23)21(24)15-4-1-5-18(25)13-15/h1-2,4-9,12-13,21,25-26H,3,10-11,14H2
InChIKeyPLVRWDRFJXXNNK-UHFFFAOYSA-N
XLogP4.55
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 46032858) is 4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is Oc1cccc(C2c3cccn3CCCN2Cc2cc(Cl)ccc2O)c1.
What is the InChIKey of 4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The InChIKey is PLVRWDRFJXXNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c22-17-7-8-20(26)16(12-17)14-24-11-3-10-23-9-2-6-19(23)21(24)15-4-1-5-18(25)13-15/h1-2,4-9,12-13,21,25-26H,3,10-11,14H2.
What are the key properties of 4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 368.86 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 46032858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).