N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide

C25H27N5O2 — CID 50805256

IUPACN-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIInChI=1S/C25H27N5O2/c1-2-32-20-12-10-19(11-13-20)26-25(31)29-15-6-14-28(17-18-29)24-23-9-5-16-30(23)22-8-4-3-7-21(22)27-24/h3-5,7-13,16H,2,6,14-15,17-18H2,1H3,(H,26,31)
InChIKeyTUXWSDNGRDVVQT-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.63
Rot. Bonds4

About N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide

N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide (PubChem CID 50805256) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
PubChem CID50805256
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIInChI=1S/C25H27N5O2/c1-2-32-20-12-10-19(11-13-20)26-25(31)29-15-6-14-28(17-18-29)24-23-9-5-16-30(23)22-8-4-3-7-21(22)27-24/h3-5,7-13,16H,2,6,14-15,17-18H2,1H3,(H,26,31)
InChIKeyTUXWSDNGRDVVQT-UHFFFAOYSA-N
XLogP4.63
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-propan-2-yl-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
CID 50805235
N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
CID 50805257
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 50805027
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 22581892
N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
CID 50805088
[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 46259548
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-methyl-1,4-diazepane-1-carboxamide
CID 50805320
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 50805291
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 50805266
N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
CID 50805054
N-(2-chloro-4-methylphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazine-1-carboxamide
CID 50805246
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
CID 50805348

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide (CID 50805256) is N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide is CCOc1ccc(NC(=O)N2CCCN(c3nc4ccccc4n4cccc34)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide?
The InChIKey is TUXWSDNGRDVVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-2-32-20-12-10-19(11-13-20)26-25(31)29-15-6-14-28(17-18-29)24-23-9-5-16-30(23)22-8-4-3-7-21(22)27-24/h3-5,7-13,16H,2,6,14-15,17-18H2,1H3,(H,26,31).
What are the key properties of N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide?
N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 50805256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).