(4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid

C21H24ClF2NO5 — CID 154954450

IUPAC(4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid
SMILESC[C@@H]1Cc2ccc(Cl)cc2C2=CC(O)N(C(C[C@H](C)OC(F)F)C(=O)O)C=C2CO1
InChIInChI=1S/C21H24ClF2NO5/c1-11-5-13-3-4-15(22)7-16(13)17-8-19(26)25(9-14(17)10-29-11)18(20(27)28)6-12(2)30-21(23)24/h3-4,7-9,11-12,18-19,21,26H,5-6,10H2,1-2H3,(H,27,28)/t11-,12+,18?,19?/m1/s1
InChIKeyAXRUPNCHROFNBQ-FTBCQYCESA-N
MW443.87 g/mol
LogP3.67
Rot. Bonds6

About (4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid

(4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid (PubChem CID 154954450) has the molecular formula C21H24ClF2NO5 and a molecular weight of 443.87 g/mol. Its IUPAC name is (4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid
PubChem CID154954450
Molecular FormulaC21H24ClF2NO5
Molecular Weight443.87 g/mol
Exact Mass443.13
IUPAC Name(4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid
SMILESC[C@@H]1Cc2ccc(Cl)cc2C2=CC(O)N(C(C[C@H](C)OC(F)F)C(=O)O)C=C2CO1
InChIInChI=1S/C21H24ClF2NO5/c1-11-5-13-3-4-15(22)7-16(13)17-8-19(26)25(9-14(17)10-29-11)18(20(27)28)6-12(2)30-21(23)24/h3-4,7-9,11-12,18-19,21,26H,5-6,10H2,1-2H3,(H,27,28)/t11-,12+,18?,19?/m1/s1
InChIKeyAXRUPNCHROFNBQ-FTBCQYCESA-N
XLogP3.67
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid?
The IUPAC name of (4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid (CID 154954450) is (4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid.
What is the SMILES notation for (4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid?
The canonical SMILES for (4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid is C[C@@H]1Cc2ccc(Cl)cc2C2=CC(O)N(C(C[C@H](C)OC(F)F)C(=O)O)C=C2CO1.
What is the InChIKey of (4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid?
The InChIKey is AXRUPNCHROFNBQ-FTBCQYCESA-N. The full InChI is InChI=1S/C21H24ClF2NO5/c1-11-5-13-3-4-15(22)7-16(13)17-8-19(26)25(9-14(17)10-29-11)18(20(27)28)6-12(2)30-21(23)24/h3-4,7-9,11-12,18-19,21,26H,5-6,10H2,1-2H3,(H,27,28)/t11-,12+,18?,19?/m1/s1.
What are the key properties of (4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid?
(4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid has a molecular weight of 443.87 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid is sourced from PubChem (CID 154954450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).