[(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

C23H27N3O3 — CID 154974752

IUPAC[(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESO=C([C@H]1CCCCO1)N1Cc2cccnc2Nc2ccc(C3CCCCO3)cc21
InChIInChI=1S/C23H27N3O3/c27-23(21-8-2-4-13-29-21)26-15-17-6-5-11-24-22(17)25-18-10-9-16(14-19(18)26)20-7-1-3-12-28-20/h5-6,9-11,14,20-21H,1-4,7-8,12-13,15H2,(H,24,25)/t20?,21-/m1/s1
InChIKeyBTFAMYUKFQLSGR-BPGUCPLFSA-N
MW393.49 g/mol
LogP4.48
Rot. Bonds2

About [(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

[(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 154974752) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is [(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name[(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID154974752
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name[(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESO=C([C@H]1CCCCO1)N1Cc2cccnc2Nc2ccc(C3CCCCO3)cc21
InChIInChI=1S/C23H27N3O3/c27-23(21-8-2-4-13-29-21)26-15-17-6-5-11-24-22(17)25-18-10-9-16(14-19(18)26)20-7-1-3-12-28-20/h5-6,9-11,14,20-21H,1-4,7-8,12-13,15H2,(H,24,25)/t20?,21-/m1/s1
InChIKeyBTFAMYUKFQLSGR-BPGUCPLFSA-N
XLogP4.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-oxan-2-yl]-[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 154974358
[8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone
CID 145094591
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(2R)-oxan-2-yl]methanone
CID 154974372
[8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone
CID 154974389
cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094657
(3-fluoro-8-piperidin-1-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(oxan-2-yl)methanone
CID 129102555
cyclohexyl-[8-[methyl(oxan-4-yl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 154974784
[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121379763
3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one
CID 121389548
2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile
CID 121389653
[8-[1,4-dioxan-2-ylmethyl(methyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone;molecular hydrogen
CID 145094691
[8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone
CID 154974283

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of [(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 154974752) is [(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for [(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for [(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is O=C([C@H]1CCCCO1)N1Cc2cccnc2Nc2ccc(C3CCCCO3)cc21.
What is the InChIKey of [(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is BTFAMYUKFQLSGR-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-23(21-8-2-4-13-29-21)26-15-17-6-5-11-24-22(17)25-18-10-9-16(14-19(18)26)20-7-1-3-12-28-20/h5-6,9-11,14,20-21H,1-4,7-8,12-13,15H2,(H,24,25)/t20?,21-/m1/s1.
What are the key properties of [(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
[(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 393.49 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxan-2-yl]-[8-(oxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 154974752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).