(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C30H39FN4O6 — CID 54670333

IUPAC(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESC[C@@H]1CN[C@@H](C2(O)CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCC(O)Cc2ccccc2O1
InChIInChI=1S/C30H39FN4O6/c1-18-16-32-26(30(40)12-13-30)29(39)35(3)19(2)27(37)34-24(14-20-8-10-22(31)11-9-20)28(38)33-17-23(36)15-21-6-4-5-7-25(21)41-18/h4-11,18-19,23-24,26,32,36,40H,12-17H2,1-3H3,(H,33,38)(H,34,37)/t18-,19-,23?,24-,26-/m1/s1
InChIKeyHUGOEEJRDNKAFB-CGHFWICTSA-N
MW570.66 g/mol
LogP0.68
Rot. Bonds3

About (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 54670333) has the molecular formula C30H39FN4O6 and a molecular weight of 570.66 g/mol. Its IUPAC name is (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID54670333
Molecular FormulaC30H39FN4O6
Molecular Weight570.66 g/mol
Exact Mass570.29
IUPAC Name(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESC[C@@H]1CN[C@@H](C2(O)CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCC(O)Cc2ccccc2O1
InChIInChI=1S/C30H39FN4O6/c1-18-16-32-26(30(40)12-13-30)29(39)35(3)19(2)27(37)34-24(14-20-8-10-22(31)11-9-20)28(38)33-17-23(36)15-21-6-4-5-7-25(21)41-18/h4-11,18-19,23-24,26,32,36,40H,12-17H2,1-3H3,(H,33,38)(H,34,37)/t18-,19-,23?,24-,26-/m1/s1
InChIKeyHUGOEEJRDNKAFB-CGHFWICTSA-N
XLogP0.68
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Related Compounds

(3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59779019
(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3S,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 160892398
(9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 89473243
(3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 59778842
(3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate
CID 145499059
(3R,9R,12R)-12-benzyl-3,6,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70328729
(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 54671071
(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970192
(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970031
(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24969696
(3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24969606
(3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 59778915

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 54670333) is (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is C[C@@H]1CN[C@@H](C2(O)CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCC(O)Cc2ccccc2O1.
What is the InChIKey of (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is HUGOEEJRDNKAFB-CGHFWICTSA-N. The full InChI is InChI=1S/C30H39FN4O6/c1-18-16-32-26(30(40)12-13-30)29(39)35(3)19(2)27(37)34-24(14-20-8-10-22(31)11-9-20)28(38)33-17-23(36)15-21-6-4-5-7-25(21)41-18/h4-11,18-19,23-24,26,32,36,40H,12-17H2,1-3H3,(H,33,38)(H,34,37)/t18-,19-,23?,24-,26-/m1/s1.
What are the key properties of (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 570.66 g/mol, XLogP of 0.68, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12R)-12-[(4-fluorophenyl)methyl]-16-hydroxy-6-(1-hydroxycyclopropyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 54670333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).