(1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one

C16H15NO3 — CID 1284254

IUPAC(1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one
SMILESO=C1[C@@H]2OC[C@@H](O2)[C@H]2[C@@H]1CN1c3ccccc3C=C[C@H]21
InChIInChI=1S/C16H15NO3/c18-15-10-7-17-11-4-2-1-3-9(11)5-6-12(17)14(10)13-8-19-16(15)20-13/h1-6,10,12-14,16H,7-8H2/t10-,12+,13+,14-,16+/m0/s1
InChIKeySWLDLJACBAJQAY-OIUQYKKBSA-N
MW269.30 g/mol
LogP1.46
Rot. Bonds

About (1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one

(1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one (PubChem CID 1284254) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one.

Molecular Properties

Compound Name(1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one
PubChem CID1284254
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one
SMILESO=C1[C@@H]2OC[C@@H](O2)[C@H]2[C@@H]1CN1c3ccccc3C=C[C@H]21
InChIInChI=1S/C16H15NO3/c18-15-10-7-17-11-4-2-1-3-9(11)5-6-12(17)14(10)13-8-19-16(15)20-13/h1-6,10,12-14,16H,7-8H2/t10-,12+,13+,14-,16+/m0/s1
InChIKeySWLDLJACBAJQAY-OIUQYKKBSA-N
XLogP1.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one with MolForge

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Related Compounds

3-(2,2-Dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0<2,14>.0<4,13>.0 <5,10>]nonadeca-5(10),6,8,11-tetraen-15-one
CID 3154732
(3S,14S,16S,1R,2R,13R)-3-acetyl-15-oxo-17,19-dioxa-4-azapentacyclo[14.2.1.0<2, 14>.0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraene
CID 6541464
(1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 11972609
(6AR,6BS,11AS,12S)-12-Acetyl-6A,6B,10,11,11A,12-hexahydro-8,11-epoxyoxepino[4',5':3,4]pyrrolo[1,2-A]quinolin-7(8H)-one
CID 6618557
(2R,3S,13S,14R)-3-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 6618317
(6aR,6bS,11aS,12S)-12-pivaloyl-6b,8,10,11,11a,12-hexahydro-8,11-epoxyoxepino[4',5':3,4]pyrrolo[1,2-a]quinolin-7(6aH)-one
CID 6618608
(2S,3S,13R,14R)-3-(phenylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0<2,14>. 0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one
CID 21239730
Benz[e]oxepino[4,5-a]indolizin-5-one, 1,2,4,5,5a,5b,13,13a-octahydro-13-acetyl-1,4-epoxy-
CID 598558
(1S,2R,3S,13R,14S,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 59827877
(10R,11S,13S,16R,17S)-17-acetyl-13-methoxy-15-methyl-14-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8-tetraen-12-one
CID 71057053
(1R,2R,3R,13R,14S,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 690840
(1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one
CID 690863

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one?
The IUPAC name of (1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one (CID 1284254) is (1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one.
What is the SMILES notation for (1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one?
The canonical SMILES for (1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one is O=C1[C@@H]2OC[C@@H](O2)[C@H]2[C@@H]1CN1c3ccccc3C=C[C@H]21.
What is the InChIKey of (1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one?
The InChIKey is SWLDLJACBAJQAY-OIUQYKKBSA-N. The full InChI is InChI=1S/C16H15NO3/c18-15-10-7-17-11-4-2-1-3-9(11)5-6-12(17)14(10)13-8-19-16(15)20-13/h1-6,10,12-14,16H,7-8H2/t10-,12+,13+,14-,16+/m0/s1.
What are the key properties of (1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one?
(1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one has a molecular weight of 269.30 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,14R,16R)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one is sourced from PubChem (CID 1284254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).