(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one

C21H20N2O2 — CID 139092958

IUPAC(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)Cc2ccccc2[C@@]31C
InChIInChI=1S/C21H20N2O2/c1-21-17-6-4-3-5-13(17)11-19(24)23(21)10-9-15-16-12-14(25-2)7-8-18(16)22-20(15)21/h3-8,12,22H,9-11H2,1-2H3/t21-/m0/s1
InChIKeyBYWYQQLNEKZIJM-NRFANRHFSA-N
MW332.40 g/mol
LogP3.38
Rot. Bonds1

About (1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one

(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one (PubChem CID 139092958) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one.

Molecular Properties

Compound Name(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
PubChem CID139092958
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)Cc2ccccc2[C@@]31C
InChIInChI=1S/C21H20N2O2/c1-21-17-6-4-3-5-13(17)11-19(24)23(21)10-9-15-16-12-14(25-2)7-8-18(16)22-20(15)21/h3-8,12,22H,9-11H2,1-2H3/t21-/m0/s1
InChIKeyBYWYQQLNEKZIJM-NRFANRHFSA-N
XLogP3.38
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-13-methoxy-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 908634
(2S)-13-methoxy-4-(2-methoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 6576185
13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 3843050
18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene
CID 72722716
(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 7091133
12-methoxy-2-methyl-4-(4-methylphenyl)sulfonyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 3803519
(2R)-12-methoxy-2-methyl-5λ6-thia-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene 5,5-dioxide
CID 134949218
4-[2-[(2S)-13-methoxy-2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-4-yl]ethyl]benzenesulfonamide
CID 6571586
12-methoxy-2-methylspiro[4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,1'-cyclohexane]-5-one
CID 4912890
(2S)-4-[(4-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6569064
(2S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 42108616
(2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 163156604

Frequently Asked Questions

What is the IUPAC name of (1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one?
The IUPAC name of (1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one (CID 139092958) is (1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one.
What is the SMILES notation for (1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one?
The canonical SMILES for (1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)Cc2ccccc2[C@@]31C.
What is the InChIKey of (1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one?
The InChIKey is BYWYQQLNEKZIJM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-21-17-6-4-3-5-13(17)11-19(24)23(21)10-9-15-16-12-14(25-2)7-8-18(16)22-20(15)21/h3-8,12,22H,9-11H2,1-2H3/t21-/m0/s1.
What are the key properties of (1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one?
(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one has a molecular weight of 332.40 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one is sourced from PubChem (CID 139092958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).