(2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one

C17H20N2O3 — CID 10902661

IUPAC(2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one
SMILESCC(C)(CO)[C@@H]1O[C@H]2c3[nH]c4ccccc4c3CCN2C1=O
InChIInChI=1S/C17H20N2O3/c1-17(2,9-20)14-15(21)19-8-7-11-10-5-3-4-6-12(10)18-13(11)16(19)22-14/h3-6,14,16,18,20H,7-9H2,1-2H3/t14-,16+/m1/s1
InChIKeyYWFKMNOXOXFOME-ZBFHGGJFSA-N
MW300.36 g/mol
LogP1.97
Rot. Bonds2

About (2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one

(2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one (PubChem CID 10902661) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one.

Molecular Properties

Compound Name(2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one
PubChem CID10902661
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one
SMILESCC(C)(CO)[C@@H]1O[C@H]2c3[nH]c4ccccc4c3CCN2C1=O
InChIInChI=1S/C17H20N2O3/c1-17(2,9-20)14-15(21)19-8-7-11-10-5-3-4-6-12(10)18-13(11)16(19)22-14/h3-6,14,16,18,20H,7-9H2,1-2H3/t14-,16+/m1/s1
InChIKeyYWFKMNOXOXFOME-ZBFHGGJFSA-N
XLogP1.97
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one with MolForge

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Related Compounds

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CID 10171643
16-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 122185179
17-(ethylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 122185189
tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate
CID 101025876
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 122185177
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
1-ethyl-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 135086287
(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
CID 92754297
4-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 10313734
18-(dipropylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 86293922

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one?
The IUPAC name of (2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one (CID 10902661) is (2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one.
What is the SMILES notation for (2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one?
The canonical SMILES for (2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one is CC(C)(CO)[C@@H]1O[C@H]2c3[nH]c4ccccc4c3CCN2C1=O.
What is the InChIKey of (2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one?
The InChIKey is YWFKMNOXOXFOME-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(2,9-20)14-15(21)19-8-7-11-10-5-3-4-6-12(10)18-13(11)16(19)22-14/h3-6,14,16,18,20H,7-9H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one?
(2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one has a molecular weight of 300.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1-hydroxy-2-methylpropan-2-yl)-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one is sourced from PubChem (CID 10902661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).