(9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione

C28H30FN5O3 — CID 71744559

IUPAC(9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione
SMILESN[C@@H]1C[C@H]2COc3cccc(c3)-c3cncc(c3)C(=O)NCCN(Cc3cccc(F)c3)CC(=O)N2C1
InChIInChI=1S/C28H30FN5O3/c29-23-5-1-3-19(9-23)15-33-8-7-32-28(36)22-10-21(13-31-14-22)20-4-2-6-26(11-20)37-18-25-12-24(30)16-34(25)27(35)17-33/h1-6,9-11,13-14,24-25H,7-8,12,15-18,30H2,(H,32,36)/t24-,25+/m1/s1
InChIKeyQADJZDNORIXLAZ-RPBOFIJWSA-N
MW503.58 g/mol
LogP2.44
Rot. Bonds2

About (9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione

(9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione (PubChem CID 71744559) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is (9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione.

Molecular Properties

Compound Name(9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione
PubChem CID71744559
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name(9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione
SMILESN[C@@H]1C[C@H]2COc3cccc(c3)-c3cncc(c3)C(=O)NCCN(Cc3cccc(F)c3)CC(=O)N2C1
InChIInChI=1S/C28H30FN5O3/c29-23-5-1-3-19(9-23)15-33-8-7-32-28(36)22-10-21(13-31-14-22)20-4-2-6-26(11-20)37-18-25-12-24(30)16-34(25)27(35)17-33/h1-6,9-11,13-14,24-25H,7-8,12,15-18,30H2,(H,32,36)/t24-,25+/m1/s1
InChIKeyQADJZDNORIXLAZ-RPBOFIJWSA-N
XLogP2.44
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione with MolForge

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Related Compounds

(9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
CID 140666853
4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
CID 135884216
4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110088349
(3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124966343
(1S,5R)-9-[(3-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
CID 67845868
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
(3R)-1-[(3-fluorophenyl)methyl]piperidin-3-amine
CID 24904616
(9R,14S)-11-(4-aminopyrimidin-2-yl)-18-fluoro-15,25-dioxa-4,8,11,22-tetrazapentacyclo[24.3.1.12,6.116,20.09,14]dotriaconta-1(30),2(32),3,5,16,18,20(31),26,28-nonaene-7,23-dione
CID 169421657
(9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
CID 140666829
(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone
CID 71744626
2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131662432
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione?
The IUPAC name of (9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione (CID 71744559) is (9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione.
What is the SMILES notation for (9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione?
The canonical SMILES for (9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione is N[C@@H]1C[C@H]2COc3cccc(c3)-c3cncc(c3)C(=O)NCCN(Cc3cccc(F)c3)CC(=O)N2C1.
What is the InChIKey of (9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione?
The InChIKey is QADJZDNORIXLAZ-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H30FN5O3/c29-23-5-1-3-19(9-23)15-33-8-7-32-28(36)22-10-21(13-31-14-22)20-4-2-6-26(11-20)37-18-25-12-24(30)16-34(25)27(35)17-33/h1-6,9-11,13-14,24-25H,7-8,12,15-18,30H2,(H,32,36)/t24-,25+/m1/s1.
What are the key properties of (9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione?
(9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione has a molecular weight of 503.58 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione is sourced from PubChem (CID 71744559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).