4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol

C27H29N3O2 — CID 91193990

IUPAC4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESOc1[nH]cc2c1C(c1ccc(OC3C4CC5CC(C4)CC3C5)cc1)Nc1ccccc1N2
InChIInChI=1S/C27H29N3O2/c31-27-24-23(14-28-27)29-21-3-1-2-4-22(21)30-25(24)17-5-7-20(8-6-17)32-26-18-10-15-9-16(12-18)13-19(26)11-15/h1-8,14-16,18-19,25-26,28-31H,9-13H2
InChIKeyRUYIVFNJEJBDMB-UHFFFAOYSA-N
MW427.55 g/mol
LogP6.18
Rot. Bonds3

About 4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol

4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol (PubChem CID 91193990) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol.

Molecular Properties

Compound Name4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
PubChem CID91193990
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESOc1[nH]cc2c1C(c1ccc(OC3C4CC5CC(C4)CC3C5)cc1)Nc1ccccc1N2
InChIInChI=1S/C27H29N3O2/c31-27-24-23(14-28-27)29-21-3-1-2-4-22(21)30-25(24)17-5-7-20(8-6-17)32-26-18-10-15-9-16(12-18)13-19(26)11-15/h1-8,14-16,18-19,25-26,28-31H,9-13H2
InChIKeyRUYIVFNJEJBDMB-UHFFFAOYSA-N
XLogP6.18
TPSA69.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The IUPAC name of 4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol (CID 91193990) is 4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol.
What is the SMILES notation for 4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The canonical SMILES for 4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol is Oc1[nH]cc2c1C(c1ccc(OC3C4CC5CC(C4)CC3C5)cc1)Nc1ccccc1N2.
What is the InChIKey of 4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The InChIKey is RUYIVFNJEJBDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c31-27-24-23(14-28-27)29-21-3-1-2-4-22(21)30-25(24)17-5-7-20(8-6-17)32-26-18-10-15-9-16(12-18)13-19(26)11-15/h1-8,14-16,18-19,25-26,28-31H,9-13H2.
What are the key properties of 4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol has a molecular weight of 427.55 g/mol, XLogP of 6.18, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol is sourced from PubChem (CID 91193990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).