(1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one

C28H30ClNO2 — CID 22298042

IUPAC(1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
SMILESO=C1C2CCCCC2C2(c3ccc(Cl)cc3)OC[C@@H]3[C@H]4C[C@H](C[C@@H]4c4ccccc4)[C@@H]3N12
InChIInChI=1S/C28H30ClNO2/c29-20-12-10-19(11-13-20)28-25-9-5-4-8-21(25)27(31)30(28)26-18-14-22(17-6-2-1-3-7-17)23(15-18)24(26)16-32-28/h1-3,6-7,10-13,18,21-26H,4-5,8-9,14-16H2/t18-,21?,22+,23-,24+,25?,26-,28?/m0/s1
InChIKeyDNLUGVKQXSLWEW-GMRWRJNMSA-N
MW448.01 g/mol
LogP5.98
Rot. Bonds2

About (1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one

(1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one (PubChem CID 22298042) has the molecular formula C28H30ClNO2 and a molecular weight of 448.01 g/mol. Its IUPAC name is (1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one.

Molecular Properties

Compound Name(1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
PubChem CID22298042
Molecular FormulaC28H30ClNO2
Molecular Weight448.01 g/mol
Exact Mass447.20
IUPAC Name(1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
SMILESO=C1C2CCCCC2C2(c3ccc(Cl)cc3)OC[C@@H]3[C@H]4C[C@H](C[C@@H]4c4ccccc4)[C@@H]3N12
InChIInChI=1S/C28H30ClNO2/c29-20-12-10-19(11-13-20)28-25-9-5-4-8-21(25)27(31)30(28)26-18-14-22(17-6-2-1-3-7-17)23(15-18)24(26)16-32-28/h1-3,6-7,10-13,18,21-26H,4-5,8-9,14-16H2/t18-,21?,22+,23-,24+,25?,26-,28?/m0/s1
InChIKeyDNLUGVKQXSLWEW-GMRWRJNMSA-N
XLogP5.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one with MolForge

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Related Compounds

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(1R,2S,6S,7R,8R)-4-(2,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98214048
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CID 11209865
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CID 100999081
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CID 124722269

Frequently Asked Questions

What is the IUPAC name of (1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one?
The IUPAC name of (1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one (CID 22298042) is (1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one.
What is the SMILES notation for (1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one?
The canonical SMILES for (1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one is O=C1C2CCCCC2C2(c3ccc(Cl)cc3)OC[C@@H]3[C@H]4C[C@H](C[C@@H]4c4ccccc4)[C@@H]3N12.
What is the InChIKey of (1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one?
The InChIKey is DNLUGVKQXSLWEW-GMRWRJNMSA-N. The full InChI is InChI=1S/C28H30ClNO2/c29-20-12-10-19(11-13-20)28-25-9-5-4-8-21(25)27(31)30(28)26-18-14-22(17-6-2-1-3-7-17)23(15-18)24(26)16-32-28/h1-3,6-7,10-13,18,21-26H,4-5,8-9,14-16H2/t18-,21?,22+,23-,24+,25?,26-,28?/m0/s1.
What are the key properties of (1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one?
(1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one has a molecular weight of 448.01 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,14R,15S,16S)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one is sourced from PubChem (CID 22298042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).