7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde

C20H22N4O2 — CID 155068385

IUPAC7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
SMILESCc1c(N2C[C@H]3CC[C@@H]2CO3)ccc2c1N(C=O)Cc1cccnc1N2
InChIInChI=1S/C20H22N4O2/c1-13-18(24-10-16-5-4-15(24)11-26-16)7-6-17-19(13)23(12-25)9-14-3-2-8-21-20(14)22-17/h2-3,6-8,12,15-16H,4-5,9-11H2,1H3,(H,21,22)/t15-,16-/m1/s1
InChIKeyBIBSFWJWKQTCRR-HZPDHXFCSA-N
MW350.42 g/mol
LogP2.98
Rot. Bonds2

About 7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde

7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde (PubChem CID 155068385) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde.

Molecular Properties

Compound Name7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
PubChem CID155068385
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
SMILESCc1c(N2C[C@H]3CC[C@@H]2CO3)ccc2c1N(C=O)Cc1cccnc1N2
InChIInChI=1S/C20H22N4O2/c1-13-18(24-10-16-5-4-15(24)11-26-16)7-6-17-19(13)23(12-25)9-14-3-2-8-21-20(14)22-17/h2-3,6-8,12,15-16H,4-5,9-11H2,1H3,(H,21,22)/t15-,16-/m1/s1
InChIKeyBIBSFWJWKQTCRR-HZPDHXFCSA-N
XLogP2.98
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 140826986
8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
CID 155072539
8-(3,3,3-trifluoropropyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
CID 145094888
2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile
CID 154974483
(4S)-5-(9-fluoro-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129102787
(1R,4R)-5-[6-[[(1S,4S)-4-ethoxy-3,3-difluorocyclohexyl]methoxymethyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-2-oxa-5-azabicyclo[2.2.2]octane
CID 154974325
[8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389674
[9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 145303947
[3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 129080731
5-cyclopropyl-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-4-one
CID 52938021
8-(6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepin-8-yl)-3-oxa-8-azabicyclo[3.2.1]octane;molecular hydrogen
CID 145094752
[8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389697

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The IUPAC name of 7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde (CID 155068385) is 7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde.
What is the SMILES notation for 7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The canonical SMILES for 7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde is Cc1c(N2C[C@H]3CC[C@@H]2CO3)ccc2c1N(C=O)Cc1cccnc1N2.
What is the InChIKey of 7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
The InChIKey is BIBSFWJWKQTCRR-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-18(24-10-16-5-4-15(24)11-26-16)7-6-17-19(13)23(12-25)9-14-3-2-8-21-20(14)22-17/h2-3,6-8,12,15-16H,4-5,9-11H2,1H3,(H,21,22)/t15-,16-/m1/s1.
What are the key properties of 7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde?
7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde has a molecular weight of 350.42 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde is sourced from PubChem (CID 155068385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).