(E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine

C25H19ClN2O — CID 140647213

IUPAC(E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/Cl)C2(CCOc4ccccc4C2)C3)c1
InChIInChI=1S/C25H19ClN2O/c1-27-21-7-4-6-17(13-21)18-9-10-19-15-25(24(28-26)22(19)14-18)11-12-29-23-8-3-2-5-20(23)16-25/h2-10,13-14H,11-12,15-16H2/b28-24-
InChIKeyRHVDDWIGWATOMB-COOPMVRXSA-N
MW398.89 g/mol
LogP6.41
Rot. Bonds1

About (E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine

(E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine (PubChem CID 140647213) has the molecular formula C25H19ClN2O and a molecular weight of 398.89 g/mol. Its IUPAC name is (E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine.

Molecular Properties

Compound Name(E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine
PubChem CID140647213
Molecular FormulaC25H19ClN2O
Molecular Weight398.89 g/mol
Exact Mass398.12
IUPAC Name(E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/Cl)C2(CCOc4ccccc4C2)C3)c1
InChIInChI=1S/C25H19ClN2O/c1-27-21-7-4-6-17(13-21)18-9-10-19-15-25(24(28-26)22(19)14-18)11-12-29-23-8-3-2-5-20(23)16-25/h2-10,13-14H,11-12,15-16H2/b28-24-
InChIKeyRHVDDWIGWATOMB-COOPMVRXSA-N
XLogP6.41
TPSA25.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(3-isocyanophenyl)spiro[3H-indene-2,4'-oxane]-1-one
CID 58198220
[6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-chromene]-4'-ylidene]cyanamide
CID 58424513
2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 140947310
8-[4-(3-isocyanophenyl)phenyl]fluoranthene
CID 89027011
6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid
CID 157114385
[6-(3-isocyanophenyl)spiro[indene-3,4'-oxane]-1-yl]cyanamide
CID 123732597
CID 172940900
CID 172940900
6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one
CID 58423993
2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 176848004
5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]
CID 160966397
CID 58197830
CID 58197830
[6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-ylidene]cyanamide
CID 58423884

Frequently Asked Questions

What is the IUPAC name of (E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine?
The IUPAC name of (E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine (CID 140647213) is (E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine.
What is the SMILES notation for (E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine?
The canonical SMILES for (E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine is [C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/Cl)C2(CCOc4ccccc4C2)C3)c1.
What is the InChIKey of (E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine?
The InChIKey is RHVDDWIGWATOMB-COOPMVRXSA-N. The full InChI is InChI=1S/C25H19ClN2O/c1-27-21-7-4-6-17(13-21)18-9-10-19-15-25(24(28-26)22(19)14-18)11-12-29-23-8-3-2-5-20(23)16-25/h2-10,13-14H,11-12,15-16H2/b28-24-.
What are the key properties of (E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine?
(E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine has a molecular weight of 398.89 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine is sourced from PubChem (CID 140647213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).