(1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C22H21ClN4O5 — CID 93232391

IUPAC(1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCCn2cccc2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H21ClN4O5/c1-32-21-8-6-16(26(28)29)12-15(21)14-25-11-3-10-24-9-2-4-20(24)22(25)18-13-17(27(30)31)5-7-19(18)23/h2,4-9,12-13,22H,3,10-11,14H2,1H3/t22-/m0/s1
InChIKeyALCJNAVBAWGNRN-QFIPXVFZSA-N
MW456.89 g/mol
LogP4.96
Rot. Bonds6

About (1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93232391) has the molecular formula C22H21ClN4O5 and a molecular weight of 456.89 g/mol. Its IUPAC name is (1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93232391
Molecular FormulaC22H21ClN4O5
Molecular Weight456.89 g/mol
Exact Mass456.12
IUPAC Name(1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCCn2cccc2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H21ClN4O5/c1-32-21-8-6-16(26(28)29)12-15(21)14-25-11-3-10-24-9-2-4-20(24)22(25)18-13-17(27(30)31)5-7-19(18)23/h2,4-9,12-13,22H,3,10-11,14H2,1H3/t22-/m0/s1
InChIKeyALCJNAVBAWGNRN-QFIPXVFZSA-N
XLogP4.96
TPSA103.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032799
1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032826
1-(3,4-difluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032848
(1R)-1-(2-chloro-5-nitrophenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323097
2-[(3-nitrophenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845650
2-[(2-chloro-5-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032626
1-(2-chlorophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032361
(1S)-2-[(2,3-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231827
2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845411
2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
CID 42845720
2-methoxy-4-nitro-6-[[(1R)-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231491
1-(2,5-dimethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032658

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93232391) is (1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1ccc([N+](=O)[O-])cc1CN1CCCn2cccc2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is ALCJNAVBAWGNRN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21ClN4O5/c1-32-21-8-6-16(26(28)29)12-15(21)14-25-11-3-10-24-9-2-4-20(24)22(25)18-13-17(27(30)31)5-7-19(18)23/h2,4-9,12-13,22H,3,10-11,14H2,1H3/t22-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 456.89 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93232391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).