(5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene

C26H21NO2 — CID 134816223

IUPAC(5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene
SMILESCc1cccc2c1ccc1c3c(c4oc(Cc5ccccc5)nc4c12)[C@@H](C)CO3
InChIInChI=1S/C26H21NO2/c1-15-7-6-10-19-18(15)11-12-20-23(19)24-26(22-16(2)14-28-25(20)22)29-21(27-24)13-17-8-4-3-5-9-17/h3-12,16H,13-14H2,1-2H3/t16-/m0/s1
InChIKeyPKJQULPCOQPPRX-INIZCTEOSA-N
MW379.46 g/mol
LogP6.53
Rot. Bonds2

About (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene

(5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene (PubChem CID 134816223) has the molecular formula C26H21NO2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene.

Molecular Properties

Compound Name(5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene
PubChem CID134816223
Molecular FormulaC26H21NO2
Molecular Weight379.46 g/mol
Exact Mass379.16
IUPAC Name(5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene
SMILESCc1cccc2c1ccc1c3c(c4oc(Cc5ccccc5)nc4c12)[C@@H](C)CO3
InChIInChI=1S/C26H21NO2/c1-15-7-6-10-19-18(15)11-12-20-23(19)24-26(22-16(2)14-28-25(20)22)29-21(27-24)13-17-8-4-3-5-9-17/h3-12,16H,13-14H2,1-2H3/t16-/m0/s1
InChIKeyPKJQULPCOQPPRX-INIZCTEOSA-N
XLogP6.53
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene?
The IUPAC name of (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene (CID 134816223) is (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene.
What is the SMILES notation for (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene?
The canonical SMILES for (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene is Cc1cccc2c1ccc1c3c(c4oc(Cc5ccccc5)nc4c12)[C@@H](C)CO3.
What is the InChIKey of (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene?
The InChIKey is PKJQULPCOQPPRX-INIZCTEOSA-N. The full InChI is InChI=1S/C26H21NO2/c1-15-7-6-10-19-18(15)11-12-20-23(19)24-26(22-16(2)14-28-25(20)22)29-21(27-24)13-17-8-4-3-5-9-17/h3-12,16H,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene?
(5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene has a molecular weight of 379.46 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-benzyl-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13,15,17,19-octaene is sourced from PubChem (CID 134816223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).