(2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one

C17H19ClN2O2 — CID 1384070

IUPAC(2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one
SMILESCc1[nH]c2ccc(Cl)c3c2c1CCN1C(=O)OC(C)(C)[C@]31C
InChIInChI=1S/C17H19ClN2O2/c1-9-10-7-8-20-15(21)22-16(2,3)17(20,4)14-11(18)5-6-12(19-9)13(10)14/h5-6,19H,7-8H2,1-4H3/t17-/m0/s1
InChIKeyXTRYHVDJCBTAAW-KRWDZBQOSA-N
MW318.80 g/mol
LogP4.13
Rot. Bonds

About (2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one

(2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one (PubChem CID 1384070) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is (2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one.

Molecular Properties

Compound Name(2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one
PubChem CID1384070
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name(2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one
SMILESCc1[nH]c2ccc(Cl)c3c2c1CCN1C(=O)OC(C)(C)[C@]31C
InChIInChI=1S/C17H19ClN2O2/c1-9-10-7-8-20-15(21)22-16(2,3)17(20,4)14-11(18)5-6-12(19-9)13(10)14/h5-6,19H,7-8H2,1-4H3/t17-/m0/s1
InChIKeyXTRYHVDJCBTAAW-KRWDZBQOSA-N
XLogP4.13
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one?
The IUPAC name of (2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one (CID 1384070) is (2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one.
What is the SMILES notation for (2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one?
The canonical SMILES for (2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one is Cc1[nH]c2ccc(Cl)c3c2c1CCN1C(=O)OC(C)(C)[C@]31C.
What is the InChIKey of (2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one?
The InChIKey is XTRYHVDJCBTAAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-9-10-7-8-20-15(21)22-16(2,3)17(20,4)14-11(18)5-6-12(19-9)13(10)14/h5-6,19H,7-8H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one?
(2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one has a molecular weight of 318.80 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-15-chloro-2,3,3,10-tetramethyl-4-oxa-6,11-diazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),9,12(16),13-tetraen-5-one is sourced from PubChem (CID 1384070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).