methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate

C19H27N5O5 — CID 23877301

IUPACmethyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(c2ccc(C(=O)N3CCCNCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N5O5/c1-29-19(26)23-10-3-9-21(12-13-23)16-5-4-15(14-17(16)24(27)28)18(25)22-8-2-6-20-7-11-22/h4-5,14,20H,2-3,6-13H2,1H3
InChIKeyBVDBIZLLSRLDIB-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.31
Rot. Bonds3

About methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate

methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate (PubChem CID 23877301) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate
PubChem CID23877301
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Namemethyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(c2ccc(C(=O)N3CCCNCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N5O5/c1-29-19(26)23-10-3-9-21(12-13-23)16-5-4-15(14-17(16)24(27)28)18(25)22-8-2-6-20-7-11-22/h4-5,14,20H,2-3,6-13H2,1H3
InChIKeyBVDBIZLLSRLDIB-UHFFFAOYSA-N
XLogP1.31
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.31
H-Bond Donors ≤ 51
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

methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
CID 23769211
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
4-(3-nitro-4-piperidin-1-ylbenzoyl)piperazin-2-one
CID 4883131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate (CID 23877301) is methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(c2ccc(C(=O)N3CCCNCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is BVDBIZLLSRLDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-29-19(26)23-10-3-9-21(12-13-23)16-5-4-15(14-17(16)24(27)28)18(25)22-8-2-6-20-7-11-22/h4-5,14,20H,2-3,6-13H2,1H3.
What are the key properties of methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate?
methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 23877301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).