(6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

C14H23N3O2 — CID 97477841

IUPAC(6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
SMILESc1ncn2c1CNC[C@H](COCC1CCOCC1)C2
InChIInChI=1S/C14H23N3O2/c1-3-18-4-2-12(1)9-19-10-13-5-15-6-14-7-16-11-17(14)8-13/h7,11-13,15H,1-6,8-10H2/t13-/m0/s1
InChIKeyNGCQQWOTCSQLSU-ZDUSSCGKSA-N
MW265.36 g/mol
LogP1.05
Rot. Bonds4

About (6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

(6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine (PubChem CID 97477841) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
PubChem CID97477841
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
SMILESc1ncn2c1CNC[C@H](COCC1CCOCC1)C2
InChIInChI=1S/C14H23N3O2/c1-3-18-4-2-12(1)9-19-10-13-5-15-6-14-7-16-11-17(14)8-13/h7,11-13,15H,1-6,8-10H2/t13-/m0/s1
InChIKeyNGCQQWOTCSQLSU-ZDUSSCGKSA-N
XLogP1.05
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine with MolForge

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Related Compounds

1-(1H-imidazol-5-ylmethyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 118740413
6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826614
6-(cyclobutylmethoxymethyl)-N,N-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-sulfonamide
CID 134690199
N-methyl-1-[3-methyl-2-(oxan-4-yl)imidazol-4-yl]methanamine
CID 139570798
1-ethyl-5-methyl-N-(4-methyloxan-4-yl)imidazol-2-amine
CID 174359488
3-(cyclopropylmethoxy)-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 62999758
N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 62999934
N-[(3-methylimidazol-4-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 63000725
N-(1H-imidazol-5-ylmethyl)-1-(oxan-4-yl)methanamine
CID 63000749
N-[(3-methylimidazol-4-yl)methyl]-1-(oxan-4-yl)methanamine
CID 63000752
N-[(3-methylimidazol-4-yl)methyl]oxan-4-amine
CID 63001272
N-[(3-methylimidazol-4-yl)methyl]-1-(oxan-3-yl)methanamine
CID 63001804

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine?
The IUPAC name of (6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine (CID 97477841) is (6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for (6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine?
The canonical SMILES for (6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine is c1ncn2c1CNC[C@H](COCC1CCOCC1)C2.
What is the InChIKey of (6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine?
The InChIKey is NGCQQWOTCSQLSU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-3-18-4-2-12(1)9-19-10-13-5-15-6-14-7-16-11-17(14)8-13/h7,11-13,15H,1-6,8-10H2/t13-/m0/s1.
What are the key properties of (6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine?
(6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine has a molecular weight of 265.36 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97477841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).