(6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide

C19H24N4O2 — CID 97462310

IUPAC(6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
SMILESC=CCOC[C@@H]1CN(C(=O)NCc2ccccc2)Cc2nccn2C1
InChIInChI=1S/C19H24N4O2/c1-2-10-25-15-17-12-22-9-8-20-18(22)14-23(13-17)19(24)21-11-16-6-4-3-5-7-16/h2-9,17H,1,10-15H2,(H,21,24)/t17-/m0/s1
InChIKeyLBCVTIWLTRXDHB-KRWDZBQOSA-N
MW340.43 g/mol
LogP2.43
Rot. Bonds6

About (6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide

(6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide (PubChem CID 97462310) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide.

Molecular Properties

Compound Name(6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
PubChem CID97462310
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
SMILESC=CCOC[C@@H]1CN(C(=O)NCc2ccccc2)Cc2nccn2C1
InChIInChI=1S/C19H24N4O2/c1-2-10-25-15-17-12-22-9-8-20-18(22)14-23(13-17)19(24)21-11-16-6-4-3-5-7-16/h2-9,17H,1,10-15H2,(H,21,24)/t17-/m0/s1
InChIKeyLBCVTIWLTRXDHB-KRWDZBQOSA-N
XLogP2.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone
CID 97462305
cyclopropyl-[6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 134069030
3-phenyl-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]propan-1-one
CID 131663640
[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-morpholin-4-ylmethanone
CID 97462385
6-(methoxymethyl)-N,N-dimethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131646208
[(6S)-6-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyrazin-2-ylmethanone
CID 97462351
2-ethoxy-1-[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 131661278
[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone
CID 131659174
[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(6-methyl-2-pyridinyl)methanone
CID 118745043
2-methoxy-1-[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 118739329
N-benzyl-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
CID 71781180
1-[6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 134069031

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide?
The IUPAC name of (6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide (CID 97462310) is (6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide.
What is the SMILES notation for (6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide?
The canonical SMILES for (6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide is C=CCOC[C@@H]1CN(C(=O)NCc2ccccc2)Cc2nccn2C1.
What is the InChIKey of (6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide?
The InChIKey is LBCVTIWLTRXDHB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-2-10-25-15-17-12-22-9-8-20-18(22)14-23(13-17)19(24)21-11-16-6-4-3-5-7-16/h2-9,17H,1,10-15H2,(H,21,24)/t17-/m0/s1.
What are the key properties of (6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide?
(6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide is sourced from PubChem (CID 97462310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).