(3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene

C16H20N2O — CID 132543624

IUPAC(3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESCCCN1CC[C@H]2Oc3cccc4[nH]cc(c34)C[C@@H]21
InChIInChI=1S/C16H20N2O/c1-2-7-18-8-6-14-13(18)9-11-10-17-12-4-3-5-15(19-14)16(11)12/h3-5,10,13-14,17H,2,6-9H2,1H3/t13-,14+/m0/s1
InChIKeyMFCYXQINQSJBLZ-UONOGXRCSA-N
MW256.35 g/mol
LogP2.96
Rot. Bonds2

About (3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene

(3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (PubChem CID 132543624) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is (3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene.

Molecular Properties

Compound Name(3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
PubChem CID132543624
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name(3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESCCCN1CC[C@H]2Oc3cccc4[nH]cc(c34)C[C@@H]21
InChIInChI=1S/C16H20N2O/c1-2-7-18-8-6-14-13(18)9-11-10-17-12-4-3-5-15(19-14)16(11)12/h3-5,10,13-14,17H,2,6-9H2,1H3/t13-,14+/m0/s1
InChIKeyMFCYXQINQSJBLZ-UONOGXRCSA-N
XLogP2.96
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene with MolForge

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Related Compounds

(2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene
CID 71016257
[(6aS,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 69137115
[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanamine
CID 13060633
(6aR,10aR)-9-(methylsulfinylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57108510
(9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 11392877
(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57273509
1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one
CID 89164989
(7S)-5-propyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
CID 53327265
cyclopropane;7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 171536907
(3aS,9aR)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10105311
(3aS,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 11776081
(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10036887

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The IUPAC name of (3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (CID 132543624) is (3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene.
What is the SMILES notation for (3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The canonical SMILES for (3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is CCCN1CC[C@H]2Oc3cccc4[nH]cc(c34)C[C@@H]21.
What is the InChIKey of (3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The InChIKey is MFCYXQINQSJBLZ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-7-18-8-6-14-13(18)9-11-10-17-12-4-3-5-15(19-14)16(11)12/h3-5,10,13-14,17H,2,6-9H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
(3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene has a molecular weight of 256.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-6-propyl-2-oxa-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is sourced from PubChem (CID 132543624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).