(18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione

C37H48FN9O7 — CID 131932222

IUPAC(18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione
SMILESCOc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1nc3cc(C)ccn3c1F)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C37H48FN9O7/c1-22(2)17-27-35(50)42-31(24(4)48)36(51)39-12-6-7-13-45(37(52)32-33(38)47-16-11-23(3)18-30(47)41-32)14-8-15-46-20-26(43-44-46)21-54-29-19-25(34(49)40-27)9-10-28(29)53-5/h9-11,16,18-20,22,24,27,31,48H,6-8,12-15,17,21H2,1-5H3,(H,39,51)(H,40,49)(H,42,50)/t24-,27-,31+/m1/s1
InChIKeyBNIVSIVJEKYGNW-LYFPGCHRSA-N
MW749.85 g/mol
LogP2.41
Rot. Bonds5

About (18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione

(18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione (PubChem CID 131932222) has the molecular formula C37H48FN9O7 and a molecular weight of 749.85 g/mol. Its IUPAC name is (18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione.

Molecular Properties

Compound Name(18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione
PubChem CID131932222
Molecular FormulaC37H48FN9O7
Molecular Weight749.85 g/mol
Exact Mass749.37
IUPAC Name(18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione
SMILESCOc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1nc3cc(C)ccn3c1F)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C37H48FN9O7/c1-22(2)17-27-35(50)42-31(24(4)48)36(51)39-12-6-7-13-45(37(52)32-33(38)47-16-11-23(3)18-30(47)41-32)14-8-15-46-20-26(43-44-46)21-54-29-19-25(34(49)40-27)9-10-28(29)53-5/h9-11,16,18-20,22,24,27,31,48H,6-8,12-15,17,21H2,1-5H3,(H,39,51)(H,40,49)(H,42,50)/t24-,27-,31+/m1/s1
InChIKeyBNIVSIVJEKYGNW-LYFPGCHRSA-N
XLogP2.41
TPSA194.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.85
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?
The IUPAC name of (18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione (CID 131932222) is (18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione.
What is the SMILES notation for (18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?
The canonical SMILES for (18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione is COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1nc3cc(C)ccn3c1F)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O.
What is the InChIKey of (18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?
The InChIKey is BNIVSIVJEKYGNW-LYFPGCHRSA-N. The full InChI is InChI=1S/C37H48FN9O7/c1-22(2)17-27-35(50)42-31(24(4)48)36(51)39-12-6-7-13-45(37(52)32-33(38)47-16-11-23(3)18-30(47)41-32)14-8-15-46-20-26(43-44-46)21-54-29-19-25(34(49)40-27)9-10-28(29)53-5/h9-11,16,18-20,22,24,27,31,48H,6-8,12-15,17,21H2,1-5H3,(H,39,51)(H,40,49)(H,42,50)/t24-,27-,31+/m1/s1.
What are the key properties of (18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?
(18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione has a molecular weight of 749.85 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (18S,21R)-11-(3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione is sourced from PubChem (CID 131932222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).