(1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione

C19H23NO3 — CID 10041276

IUPAC(1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione
SMILESC[C@]12CCC(=O)c3onc(c31)CC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C19H23NO3/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-13-16-17(23-20-13)14(21)6-8-19(12,16)2/h10-12H,3-9H2,1-2H3/t10?,11?,12?,18-,19+/m0/s1
InChIKeyDXTCXTUQZGZUEX-OJKUKQBWSA-N
MW313.40 g/mol
LogP3.48
Rot. Bonds

About (1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione

(1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione (PubChem CID 10041276) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione.

Molecular Properties

Compound Name(1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione
PubChem CID10041276
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione
SMILESC[C@]12CCC(=O)c3onc(c31)CC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C19H23NO3/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-13-16-17(23-20-13)14(21)6-8-19(12,16)2/h10-12H,3-9H2,1-2H3/t10?,11?,12?,18-,19+/m0/s1
InChIKeyDXTCXTUQZGZUEX-OJKUKQBWSA-N
XLogP3.48
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,5S,9S,10R)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione
CID 127026654
(1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol
CID 127026653
(1R,2S,5S,6S,9S,10R)-6-hydroxy-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
CID 127026655
(1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one
CID 134132001
5,5,6,6,10,10-Hexamethyl-2-oxa-3-azatricyclo[5.3.1.04,11]undeca-1(11),3-diene
CID 15304084
3,4,4,7-tetramethyl-5,6,7,8,8a,9-hexahydro-4aH-benzo[f][1,2]benzoxazole
CID 164668154
6-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione
CID 20362361
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3a,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,7-dione
CID 20362362
6-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3a-ethyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione
CID 20362374
(3aS,5aR,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione
CID 22793026
(2R,3aR,9bR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-ethyl-2,3a,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-3,7-dione
CID 68137217
(3aS,5aS,9aR,9bS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-methyl-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3,7-dione
CID 70623561

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione?
The IUPAC name of (1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione (CID 10041276) is (1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione.
What is the SMILES notation for (1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione?
The canonical SMILES for (1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione is C[C@]12CCC(=O)c3onc(c31)CC1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione?
The InChIKey is DXTCXTUQZGZUEX-OJKUKQBWSA-N. The full InChI is InChI=1S/C19H23NO3/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-13-16-17(23-20-13)14(21)6-8-19(12,16)2/h10-12H,3-9H2,1-2H3/t10?,11?,12?,18-,19+/m0/s1.
What are the key properties of (1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione?
(1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione has a molecular weight of 313.40 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-dione is sourced from PubChem (CID 10041276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).