(9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

C19H19F2N5O — CID 137215040

IUPAC(9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@@H](F)C[C@H]1CO2
InChIInChI=1S/C19H19F2N5O/c20-12-7-13-11-27-14-1-2-17(21)15(8-14)16-9-23-26-5-3-18(24-19(16)26)22-4-6-25(13)10-12/h1-3,5,8-9,12-13H,4,6-7,10-11H2,(H,22,24)/t12-,13-/m0/s1
InChIKeyCNFANJDDSZWZPI-STQMWFEESA-N
MW371.39 g/mol
LogP2.75
Rot. Bonds

About (9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene

(9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (PubChem CID 137215040) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is (9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene.

Molecular Properties

Compound Name(9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
PubChem CID137215040
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name(9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@@H](F)C[C@H]1CO2
InChIInChI=1S/C19H19F2N5O/c20-12-7-13-11-27-14-1-2-17(21)15(8-14)16-9-23-26-5-3-18(24-19(16)26)22-4-6-25(13)10-12/h1-3,5,8-9,12-13H,4,6-7,10-11H2,(H,22,24)/t12-,13-/m0/s1
InChIKeyCNFANJDDSZWZPI-STQMWFEESA-N
XLogP2.75
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The IUPAC name of (9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene (CID 137215040) is (9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene.
What is the SMILES notation for (9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The canonical SMILES for (9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@@H](F)C[C@H]1CO2.
What is the InChIKey of (9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
The InChIKey is CNFANJDDSZWZPI-STQMWFEESA-N. The full InChI is InChI=1S/C19H19F2N5O/c20-12-7-13-11-27-14-1-2-17(21)15(8-14)16-9-23-26-5-3-18(24-19(16)26)22-4-6-25(13)10-12/h1-3,5,8-9,12-13H,4,6-7,10-11H2,(H,22,24)/t12-,13-/m0/s1.
What are the key properties of (9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene?
(9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene has a molecular weight of 371.39 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S)-3,11-difluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene is sourced from PubChem (CID 137215040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).