(11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol

C22H31BrN2O3 — CID 156558844

IUPAC(11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol
SMILESCc1cc(Br)c(O)c2c1C13CCN(CC4CC4)C(C)C1(O)CCN(C)C[C@@H]3O2
InChIInChI=1S/C22H31BrN2O3/c1-13-10-16(23)19(26)20-18(13)21-6-9-25(11-15-4-5-15)14(2)22(21,27)7-8-24(3)12-17(21)28-20/h10,14-15,17,26-27H,4-9,11-12H2,1-3H3/t14?,17-,21?,22?/m0/s1
InChIKeyKVPXXJFBVNLPSG-JJOZLZJHSA-N
MW451.41 g/mol
LogP3.03
Rot. Bonds2

About (11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol

(11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol (PubChem CID 156558844) has the molecular formula C22H31BrN2O3 and a molecular weight of 451.41 g/mol. Its IUPAC name is (11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol.

Molecular Properties

Compound Name(11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol
PubChem CID156558844
Molecular FormulaC22H31BrN2O3
Molecular Weight451.41 g/mol
Exact Mass450.15
IUPAC Name(11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol
SMILESCc1cc(Br)c(O)c2c1C13CCN(CC4CC4)C(C)C1(O)CCN(C)C[C@@H]3O2
InChIInChI=1S/C22H31BrN2O3/c1-13-10-16(23)19(26)20-18(13)21-6-9-25(11-15-4-5-15)14(2)22(21,27)7-8-24(3)12-17(21)28-20/h10,14-15,17,26-27H,4-9,11-12H2,1-3H3/t14?,17-,21?,22?/m0/s1
InChIKeyKVPXXJFBVNLPSG-JJOZLZJHSA-N
XLogP3.03
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol with MolForge

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Related Compounds

1-[(11R)-4-(cyclopropylmethyl)-6,14-dihydroxy-5,17-dimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13,15,17-trien-9-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 156558427
1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone
CID 156558869
1-[(1S,5R,13R,18S)-9-bromo-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7,9,11(19)-trien-15-yl]-2-pyridin-2-ylethanone
CID 156801206
benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate
CID 71197576
N-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide
CID 155172165
2-chloro-1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]ethanone
CID 156801162
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 156801134
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethanone
CID 156801242
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 170963480
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone
CID 156801238

Frequently Asked Questions

What is the IUPAC name of (11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol?
The IUPAC name of (11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol (CID 156558844) is (11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol.
What is the SMILES notation for (11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol?
The canonical SMILES for (11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol is Cc1cc(Br)c(O)c2c1C13CCN(CC4CC4)C(C)C1(O)CCN(C)C[C@@H]3O2.
What is the InChIKey of (11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol?
The InChIKey is KVPXXJFBVNLPSG-JJOZLZJHSA-N. The full InChI is InChI=1S/C22H31BrN2O3/c1-13-10-16(23)19(26)20-18(13)21-6-9-25(11-15-4-5-15)14(2)22(21,27)7-8-24(3)12-17(21)28-20/h10,14-15,17,26-27H,4-9,11-12H2,1-3H3/t14?,17-,21?,22?/m0/s1.
What are the key properties of (11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol?
(11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol has a molecular weight of 451.41 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-15-bromo-4-(cyclopropylmethyl)-5,9,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-triene-6,14-diol is sourced from PubChem (CID 156558844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).