(2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one

C25H17NO3 — CID 101424252

IUPAC(2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one
SMILESO=C1Oc2ccc3ccccc3c2[C@@H]2c3ccccc3O[C@@H](c3ccccc3)N12
InChIInChI=1S/C25H17NO3/c27-25-26-23(22-18-11-5-4-8-16(18)14-15-21(22)29-25)19-12-6-7-13-20(19)28-24(26)17-9-2-1-3-10-17/h1-15,23-24H/t23-,24-/m0/s1
InChIKeySAVBCDWLIVVNMN-ZEQRLZLVSA-N
MW379.42 g/mol
LogP5.83
Rot. Bonds1

About (2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one

(2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one (PubChem CID 101424252) has the molecular formula C25H17NO3 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one.

Molecular Properties

Compound Name(2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one
PubChem CID101424252
Molecular FormulaC25H17NO3
Molecular Weight379.42 g/mol
Exact Mass379.12
IUPAC Name(2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one
SMILESO=C1Oc2ccc3ccccc3c2[C@@H]2c3ccccc3O[C@@H](c3ccccc3)N12
InChIInChI=1S/C25H17NO3/c27-25-26-23(22-18-11-5-4-8-16(18)14-15-21(22)29-25)19-12-6-7-13-20(19)28-24(26)17-9-2-1-3-10-17/h1-15,23-24H/t23-,24-/m0/s1
InChIKeySAVBCDWLIVVNMN-ZEQRLZLVSA-N
XLogP5.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one with MolForge

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Related Compounds

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2-benzyl-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine
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CID 132545903
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(14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
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Frequently Asked Questions

What is the IUPAC name of (2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one?
The IUPAC name of (2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one (CID 101424252) is (2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one.
What is the SMILES notation for (2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one?
The canonical SMILES for (2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one is O=C1Oc2ccc3ccccc3c2[C@@H]2c3ccccc3O[C@@H](c3ccccc3)N12.
What is the InChIKey of (2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one?
The InChIKey is SAVBCDWLIVVNMN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H17NO3/c27-25-26-23(22-18-11-5-4-8-16(18)14-15-21(22)29-25)19-12-6-7-13-20(19)28-24(26)17-9-2-1-3-10-17/h1-15,23-24H/t23-,24-/m0/s1.
What are the key properties of (2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one?
(2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one has a molecular weight of 379.42 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one is sourced from PubChem (CID 101424252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).