[5-methyl-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

C28H36N4O3 — CID 166630268

IUPAC[5-methyl-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
SMILESCC(C)OC1CCC(C(=O)N2c3cc(N4C[C@@H]5C[C@H]4CO5)ccc3Nc3ncccc3C2C)CC1
InChIInChI=1S/C28H36N4O3/c1-17(2)35-22-9-6-19(7-10-22)28(33)32-18(3)24-5-4-12-29-27(24)30-25-11-8-20(14-26(25)32)31-15-23-13-21(31)16-34-23/h4-5,8,11-12,14,17-19,21-23H,6-7,9-10,13,15-16H2,1-3H3,(H,29,30)/t18?,19?,21-,22?,23-/m0/s1
InChIKeyNSTOLUBLPHCKFS-DLPPYOOPSA-N
MW476.62 g/mol
LogP5.19
Rot. Bonds4

About [5-methyl-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

[5-methyl-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 (PubChem CID 166630268) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is [5-methyl-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.

Molecular Properties

Compound Name[5-methyl-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
PubChem CID166630268
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name[5-methyl-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
SMILESCC(C)OC1CCC(C(=O)N2c3cc(N4C[C@@H]5C[C@H]4CO5)ccc3Nc3ncccc3C2C)CC1
InChIInChI=1S/C28H36N4O3/c1-17(2)35-22-9-6-19(7-10-22)28(33)32-18(3)24-5-4-12-29-27(24)30-25-11-8-20(14-26(25)32)31-15-23-13-21(31)16-34-23/h4-5,8,11-12,14,17-19,21-23H,6-7,9-10,13,15-16H2,1-3H3,(H,29,30)/t18?,19?,21-,22?,23-/m0/s1
InChIKeyNSTOLUBLPHCKFS-DLPPYOOPSA-N
XLogP5.19
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-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?
The IUPAC name of [5-methyl-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 166630268) is [5-methyl-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.
What is the SMILES notation for [5-methyl-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?
The canonical SMILES for [5-methyl-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 is CC(C)OC1CCC(C(=O)N2c3cc(N4C[C@@H]5C[C@H]4CO5)ccc3Nc3ncccc3C2C)CC1.
What is the InChIKey of [5-methyl-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?
The InChIKey is NSTOLUBLPHCKFS-DLPPYOOPSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-17(2)35-22-9-6-19(7-10-22)28(33)32-18(3)24-5-4-12-29-27(24)30-25-11-8-20(14-26(25)32)31-15-23-13-21(31)16-34-23/h4-5,8,11-12,14,17-19,21-23H,6-7,9-10,13,15-16H2,1-3H3,(H,29,30)/t18?,19?,21-,22?,23-/m0/s1.
What are the key properties of [5-methyl-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?
[5-methyl-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 has a molecular weight of 476.62 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-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 is sourced from PubChem (CID 166630268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).