4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine

C22H21ClN4O3 — CID 76602823

IUPAC4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc(C2OC(CCN=[N+]=[N-])c3cccn3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C22H21ClN4O3/c1-28-20-7-3-5-15(22(20)29-2)21-16-13-14(23)8-9-17(16)27-12-4-6-18(27)19(30-21)10-11-25-26-24/h3-9,12-13,19,21H,10-11H2,1-2H3
InChIKeyPBZRJHUBFLOTHK-UHFFFAOYSA-N
MW424.89 g/mol
LogP6.01
Rot. Bonds6

About 4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine

4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine (PubChem CID 76602823) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
PubChem CID76602823
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc(C2OC(CCN=[N+]=[N-])c3cccn3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C22H21ClN4O3/c1-28-20-7-3-5-15(22(20)29-2)21-16-13-14(23)8-9-17(16)27-12-4-6-18(27)19(30-21)10-11-25-26-24/h3-9,12-13,19,21H,10-11H2,1-2H3
InChIKeyPBZRJHUBFLOTHK-UHFFFAOYSA-N
XLogP6.01
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.89
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate
CID 76603203
2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid
CID 143456294
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid
CID 68922437
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid
CID 86632707
1-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]cyclopropane-1-carboxylic acid
CID 68918855
cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 86632729
methyl 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]methoxy]-2-ethylbutanoate
CID 68918815
ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate
CID 68917169
(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4-[2-(4-ethyltriazol-1-yl)ethyl]-10-fluoro-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 173143678
2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzothiazepin-4-yl]prop-2-en-1-ol
CID 143456046
ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate
CID 87622497
ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate
CID 68920929

Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The IUPAC name of 4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine (CID 76602823) is 4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for 4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The canonical SMILES for 4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine is COc1cccc(C2OC(CCN=[N+]=[N-])c3cccn3-c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The InChIKey is PBZRJHUBFLOTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-28-20-7-3-5-15(22(20)29-2)21-16-13-14(23)8-9-17(16)27-12-4-6-18(27)19(30-21)10-11-25-26-24/h3-9,12-13,19,21H,10-11H2,1-2H3.
What are the key properties of 4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine has a molecular weight of 424.89 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 76602823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).