(14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol

C19H23BrN2O3 — CID 163498939

IUPAC(14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
SMILESC=NCCN1CCC23C=C[C@H](O)CC2Oc2c(OC)cc(Br)c(c23)C1
InChIInChI=1S/C19H23BrN2O3/c1-21-6-8-22-7-5-19-4-3-12(23)9-16(19)25-18-15(24-2)10-14(20)13(11-22)17(18)19/h3-4,10,12,16,23H,1,5-9,11H2,2H3/t12-,16?,19?/m0/s1
InChIKeyCTBMMSWCNQUXIC-YHBQKQJXSA-N
MW407.31 g/mol
LogP2.68
Rot. Bonds4

About (14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol

(14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol (PubChem CID 163498939) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is (14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol.

Molecular Properties

Compound Name(14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
PubChem CID163498939
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Name(14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
SMILESC=NCCN1CCC23C=C[C@H](O)CC2Oc2c(OC)cc(Br)c(c23)C1
InChIInChI=1S/C19H23BrN2O3/c1-21-6-8-22-7-5-19-4-3-12(23)9-16(19)25-18-15(24-2)10-14(20)13(11-22)17(18)19/h3-4,10,12,16,23H,1,5-9,11H2,2H3/t12-,16?,19?/m0/s1
InChIKeyCTBMMSWCNQUXIC-YHBQKQJXSA-N
XLogP2.68
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,12R,14S)-7-bromo-9-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 58645946
propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate
CID 71209874
(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 11325617
(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124
(14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 58783242
(1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one
CID 11384810
(1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol
CID 58966793
(14R)-4-(3-aminopropyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 16638901
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210860
CID 159072270
CID 159072270
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449

Frequently Asked Questions

What is the IUPAC name of (14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
The IUPAC name of (14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol (CID 163498939) is (14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol.
What is the SMILES notation for (14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
The canonical SMILES for (14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol is C=NCCN1CCC23C=C[C@H](O)CC2Oc2c(OC)cc(Br)c(c23)C1.
What is the InChIKey of (14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
The InChIKey is CTBMMSWCNQUXIC-YHBQKQJXSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-21-6-8-22-7-5-19-4-3-12(23)9-16(19)25-18-15(24-2)10-14(20)13(11-22)17(18)19/h3-4,10,12,16,23H,1,5-9,11H2,2H3/t12-,16?,19?/m0/s1.
What are the key properties of (14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol?
(14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol has a molecular weight of 407.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol is sourced from PubChem (CID 163498939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).