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

C27H38FN3O4 — CID 156558427

IUPAC1-[(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
SMILESCc1ccc(O)c2c1C13CCN(CC4CC4)C(C)C1(O)CCN(C(=O)CN1CC[C@@H](F)C1)C[C@@H]3O2
InChIInChI=1S/C27H38FN3O4/c1-17-3-6-21(32)25-24(17)26-8-11-30(13-19-4-5-19)18(2)27(26,34)9-12-31(15-22(26)35-25)23(33)16-29-10-7-20(28)14-29/h3,6,18-20,22,32,34H,4-5,7-16H2,1-2H3/t18?,20-,22+,26?,27?/m1/s1
InChIKeyFFXDGPGLXKDBOA-BKULERNDSA-N
MW487.62 g/mol
LogP2.21
Rot. Bonds4

About 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

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 (PubChem CID 156558427) has the molecular formula C27H38FN3O4 and a molecular weight of 487.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID156558427
Molecular FormulaC27H38FN3O4
Molecular Weight487.62 g/mol
Exact Mass487.28
IUPAC Name1-[(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
SMILESCc1ccc(O)c2c1C13CCN(CC4CC4)C(C)C1(O)CCN(C(=O)CN1CC[C@@H](F)C1)C[C@@H]3O2
InChIInChI=1S/C27H38FN3O4/c1-17-3-6-21(32)25-24(17)26-8-11-30(13-19-4-5-19)18(2)27(26,34)9-12-31(15-22(26)35-25)23(33)16-29-10-7-20(28)14-29/h3,6,18-20,22,32,34H,4-5,7-16H2,1-2H3/t18?,20-,22+,26?,27?/m1/s1
InChIKeyFFXDGPGLXKDBOA-BKULERNDSA-N
XLogP2.21
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
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
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-(2H-indazol-3-yl)ethanone
CID 156801200
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
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
(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-15-(2-pyridin-2-ylacetyl)-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10-carboxamide
CID 156801207
(4R,4aS,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-one
CID 70966225

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(O)c2c1C13CCN(CC4CC4)C(C)C1(O)CCN(C(=O)CN1CC[C@@H](F)C1)C[C@@H]3O2.
What is the InChIKey of 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?
The InChIKey is FFXDGPGLXKDBOA-BKULERNDSA-N. The full InChI is InChI=1S/C27H38FN3O4/c1-17-3-6-21(32)25-24(17)26-8-11-30(13-19-4-5-19)18(2)27(26,34)9-12-31(15-22(26)35-25)23(33)16-29-10-7-20(28)14-29/h3,6,18-20,22,32,34H,4-5,7-16H2,1-2H3/t18?,20-,22+,26?,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 487.62 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156558427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).