benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate

C20H25N3O3 — CID 121371685

IUPACbenzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate
SMILESCOc1ccnc(N2CC[C@@H](C)N(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O3/c1-16-9-11-22(19-14-18(25-2)8-10-21-19)12-13-23(16)20(24)26-15-17-6-4-3-5-7-17/h3-8,10,14,16H,9,11-13,15H2,1-2H3/t16-/m1/s1
InChIKeyYJVHPMAWFFCEOO-MRXNPFEDSA-N
MW355.44 g/mol
LogP3.33
Rot. Bonds4

About benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate

benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate (PubChem CID 121371685) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate
PubChem CID121371685
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namebenzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate
SMILESCOc1ccnc(N2CC[C@@H](C)N(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O3/c1-16-9-11-22(19-14-18(25-2)8-10-21-19)12-13-23(16)20(24)26-15-17-6-4-3-5-7-17/h3-8,10,14,16H,9,11-13,15H2,1-2H3/t16-/m1/s1
InChIKeyYJVHPMAWFFCEOO-MRXNPFEDSA-N
XLogP3.33
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006496
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CID 166141672
2-amino-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
CID 119877691
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
1-(4-methoxy-2-pyridinyl)pyrrolidin-3-amine
CID 83618665
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 122144748
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012

Frequently Asked Questions

What is the IUPAC name of benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate (CID 121371685) is benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate is COc1ccnc(N2CC[C@@H](C)N(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is YJVHPMAWFFCEOO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-16-9-11-22(19-14-18(25-2)8-10-21-19)12-13-23(16)20(24)26-15-17-6-4-3-5-7-17/h3-8,10,14,16H,9,11-13,15H2,1-2H3/t16-/m1/s1.
What are the key properties of benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate?
benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 121371685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).