(1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one

C25H20ClNO3 — CID 102341393

IUPAC(1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one
SMILESO=C1Oc2ccc(Cl)cc2[C@H]2[C@@H]1[C@@H]1CCCN1[C@H]2C(=O)c1cccc2ccccc12
InChIInChI=1S/C25H20ClNO3/c26-15-10-11-20-18(13-15)21-22(25(29)30-20)19-9-4-12-27(19)23(21)24(28)17-8-3-6-14-5-1-2-7-16(14)17/h1-3,5-8,10-11,13,19,21-23H,4,9,12H2/t19-,21-,22-,23+/m0/s1
InChIKeyKKJSSMXSTBGDTH-XXTHSBEZSA-N
MW417.89 g/mol
LogP4.84
Rot. Bonds2

About (1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one

(1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one (PubChem CID 102341393) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is (1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name(1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one
PubChem CID102341393
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name(1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one
SMILESO=C1Oc2ccc(Cl)cc2[C@H]2[C@@H]1[C@@H]1CCCN1[C@H]2C(=O)c1cccc2ccccc12
InChIInChI=1S/C25H20ClNO3/c26-15-10-11-20-18(13-15)21-22(25(29)30-20)19-9-4-12-27(19)23(21)24(28)17-8-3-6-14-5-1-2-7-16(14)17/h1-3,5-8,10-11,13,19,21-23H,4,9,12H2/t19-,21-,22-,23+/m0/s1
InChIKeyKKJSSMXSTBGDTH-XXTHSBEZSA-N
XLogP4.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one?
The IUPAC name of (1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one (CID 102341393) is (1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one.
What is the SMILES notation for (1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one?
The canonical SMILES for (1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one is O=C1Oc2ccc(Cl)cc2[C@H]2[C@@H]1[C@@H]1CCCN1[C@H]2C(=O)c1cccc2ccccc12.
What is the InChIKey of (1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one?
The InChIKey is KKJSSMXSTBGDTH-XXTHSBEZSA-N. The full InChI is InChI=1S/C25H20ClNO3/c26-15-10-11-20-18(13-15)21-22(25(29)30-20)19-9-4-12-27(19)23(21)24(28)17-8-3-6-14-5-1-2-7-16(14)17/h1-3,5-8,10-11,13,19,21-23H,4,9,12H2/t19-,21-,22-,23+/m0/s1.
What are the key properties of (1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one?
(1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one has a molecular weight of 417.89 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11S,16R)-4-chloro-16-(naphthalene-1-carbonyl)-8-oxa-15-azatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 102341393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).