(1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C24H23N3O3 — CID 155506694

IUPAC(1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCn1cc(C(=O)N2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)c2ccccc21
InChIInChI=1S/C24H23N3O3/c1-25-14-18(17-9-5-6-10-19(17)25)23(29)26-12-11-24-21(26)13-22(28)27(24)20(15-30-24)16-7-3-2-4-8-16/h2-10,14,20-21H,11-13,15H2,1H3/t20-,21+,24-/m0/s1
InChIKeyRBXAQIKDPGLVME-IMSXRSKXSA-N
MW401.47 g/mol
LogP3.09
Rot. Bonds2

About (1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155506694) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155506694
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCn1cc(C(=O)N2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)c2ccccc21
InChIInChI=1S/C24H23N3O3/c1-25-14-18(17-9-5-6-10-19(17)25)23(29)26-12-11-24-21(26)13-22(28)27(24)20(15-30-24)16-7-3-2-4-8-16/h2-10,14,20-21H,11-13,15H2,1H3/t20-,21+,24-/m0/s1
InChIKeyRBXAQIKDPGLVME-IMSXRSKXSA-N
XLogP3.09
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155506694) is (1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cn1cc(C(=O)N2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)c2ccccc21.
What is the InChIKey of (1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is RBXAQIKDPGLVME-IMSXRSKXSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-25-14-18(17-9-5-6-10-19(17)25)23(29)26-12-11-24-21(26)13-22(28)27(24)20(15-30-24)16-7-3-2-4-8-16/h2-10,14,20-21H,11-13,15H2,1H3/t20-,21+,24-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 401.47 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155506694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).