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

C22H23N3O3 — CID 155493534

IUPAC(1S,4R,8R)-9-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(c1cccn1C1CC1)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C22H23N3O3/c26-20-13-19-22(25(20)18(14-28-22)15-5-2-1-3-6-15)10-12-24(19)21(27)17-7-4-11-23(17)16-8-9-16/h1-7,11,16,18-19H,8-10,12-14H2/t18-,19+,22-/m0/s1
InChIKeyPJKRYMUMGHJSHF-JQVVWYNYSA-N
MW377.44 g/mol
LogP2.74
Rot. Bonds3

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

(1S,4R,8R)-9-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155493534) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (1S,4R,8R)-9-(1-cyclopropylpyrrole-2-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-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155493534
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(1S,4R,8R)-9-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(c1cccn1C1CC1)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C22H23N3O3/c26-20-13-19-22(25(20)18(14-28-22)15-5-2-1-3-6-15)10-12-24(19)21(27)17-7-4-11-23(17)16-8-9-16/h1-7,11,16,18-19H,8-10,12-14H2/t18-,19+,22-/m0/s1
InChIKeyPJKRYMUMGHJSHF-JQVVWYNYSA-N
XLogP2.74
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.74
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-cyclopropylpyrrole-2-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-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155493534) is (1S,4R,8R)-9-(1-cyclopropylpyrrole-2-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-cyclopropylpyrrole-2-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-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(c1cccn1C1CC1)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13.
What is the InChIKey of (1S,4R,8R)-9-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is PJKRYMUMGHJSHF-JQVVWYNYSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-20-13-19-22(25(20)18(14-28-22)15-5-2-1-3-6-15)10-12-24(19)21(27)17-7-4-11-23(17)16-8-9-16/h1-7,11,16,18-19H,8-10,12-14H2/t18-,19+,22-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 377.44 g/mol, XLogP of 2.74, 3 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-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155493534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).