(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C19H21N3O3 — CID 154819633

IUPAC(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCn1cc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)c2ccccc21
InChIInChI=1S/C19H21N3O3/c1-20-12-14(13-5-2-3-6-15(13)20)18(24)21-9-7-19-16(21)11-17(23)22(19)8-4-10-25-19/h2-3,5-6,12,16H,4,7-11H2,1H3/t16-,19+/m1/s1
InChIKeyQSZRPJPHEQMUDW-APWZRJJASA-N
MW339.39 g/mol
LogP1.74
Rot. Bonds1

About (1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 154819633) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID154819633
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCn1cc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)c2ccccc21
InChIInChI=1S/C19H21N3O3/c1-20-12-14(13-5-2-3-6-15(13)20)18(24)21-9-7-19-16(21)11-17(23)22(19)8-4-10-25-19/h2-3,5-6,12,16H,4,7-11H2,1H3/t16-,19+/m1/s1
InChIKeyQSZRPJPHEQMUDW-APWZRJJASA-N
XLogP1.74
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 154819633) is (1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is Cn1cc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)c2ccccc21.
What is the InChIKey of (1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is QSZRPJPHEQMUDW-APWZRJJASA-N. The full InChI is InChI=1S/C19H21N3O3/c1-20-12-14(13-5-2-3-6-15(13)20)18(24)21-9-7-19-16(21)11-17(23)22(19)8-4-10-25-19/h2-3,5-6,12,16H,4,7-11H2,1H3/t16-,19+/m1/s1.
What are the key properties of (1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 339.39 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 154819633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).