1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine

C17H18N2 — CID 148547444

IUPAC1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine
SMILESC1=C2CCCCC2NC=C2C=c3ccccc3=CN12
InChIInChI=1S/C17H18N2/c1-2-6-14-11-19-12-15-7-3-4-8-17(15)18-10-16(19)9-13(14)5-1/h1-2,5-6,9-12,17-18H,3-4,7-8H2
InChIKeyMQKPZQVMDPMZDF-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.79
Rot. Bonds

About 1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine

1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine (PubChem CID 148547444) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine
PubChem CID148547444
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine
SMILESC1=C2CCCCC2NC=C2C=c3ccccc3=CN12
InChIInChI=1S/C17H18N2/c1-2-6-14-11-19-12-15-7-3-4-8-17(15)18-10-16(19)9-13(14)5-1/h1-2,5-6,9-12,17-18H,3-4,7-8H2
InChIKeyMQKPZQVMDPMZDF-UHFFFAOYSA-N
XLogP1.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran
CID 11241081
(2S)-2-phenylpiperidine
CID 10997356
(4aS,4bR)-1,2,3,4,4a,4b,5,6,7,8-decahydrophenanthrene
CID 12714337
5,6,7,8,9,10,11,12,13,14-decahydro-4bH-cyclododeca[a]indene
CID 91054217
tricyclo[18.7.0.021,26]heptacosa-1(27),21,23,25-tetraene
CID 173141382
1,5,6,7,8,8a-hexahydrocinnolin-2-ium
CID 173071935
1-(5-piperidin-2-yl-3,4-dihydro-2H-pyridin-1-yl)propan-1-one
CID 596684
1,2,3,4,4a,5-hexahydrobenzo[c][1,6]naphthyridine
CID 87297165
4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 155676565
1-methyl-7-phenylazocan-2-one
CID 165415866
(2S)-13-phenyl-11-oxatricyclo[7.2.2.02,7]trideca-7,12-diene
CID 134964645
1,2,3,5,6,7,8,8a-octahydroisoquinoline
CID 54240705

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine?
The IUPAC name of 1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine (CID 148547444) is 1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine?
The canonical SMILES for 1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine is C1=C2CCCCC2NC=C2C=c3ccccc3=CN12.
What is the InChIKey of 1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine?
The InChIKey is MQKPZQVMDPMZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-2-6-14-11-19-12-15-7-3-4-8-17(15)18-10-16(19)9-13(14)5-1/h1-2,5-6,9-12,17-18H,3-4,7-8H2.
What are the key properties of 1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine?
1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine has a molecular weight of 250.35 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydroisoquinolino[3,2-c][1,4]benzodiazepine is sourced from PubChem (CID 148547444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).