(19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one

C20H16FN7O2 — CID 170792007

IUPAC(19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one
SMILESC[C@H]1Oc2cc(cnc2N)-c2[nH]ncc2C(=O)c2nn(C)nc2-c2ccc(F)cc21
InChIInChI=1S/C20H16FN7O2/c1-9-13-6-11(21)3-4-12(13)17-18(27-28(2)26-17)19(29)14-8-24-25-16(14)10-5-15(30-9)20(22)23-7-10/h3-9H,1-2H3,(H2,22,23)(H,24,25)/t9-/m1/s1
InChIKeyUXCHQEMOYWXTPF-SECBINFHSA-N
MW405.39 g/mol
LogP2.67
Rot. Bonds

About (19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one

(19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one (PubChem CID 170792007) has the molecular formula C20H16FN7O2 and a molecular weight of 405.39 g/mol. Its IUPAC name is (19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one.

Molecular Properties

Compound Name(19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one
PubChem CID170792007
Molecular FormulaC20H16FN7O2
Molecular Weight405.39 g/mol
Exact Mass405.13
IUPAC Name(19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one
SMILESC[C@H]1Oc2cc(cnc2N)-c2[nH]ncc2C(=O)c2nn(C)nc2-c2ccc(F)cc21
InChIInChI=1S/C20H16FN7O2/c1-9-13-6-11(21)3-4-12(13)17-18(27-28(2)26-17)19(29)14-8-24-25-16(14)10-5-15(30-9)20(22)23-7-10/h3-9H,1-2H3,(H2,22,23)(H,24,25)/t9-/m1/s1
InChIKeyUXCHQEMOYWXTPF-SECBINFHSA-N
XLogP2.67
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one?
The IUPAC name of (19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one (CID 170792007) is (19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one.
What is the SMILES notation for (19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one?
The canonical SMILES for (19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one is C[C@H]1Oc2cc(cnc2N)-c2[nH]ncc2C(=O)c2nn(C)nc2-c2ccc(F)cc21.
What is the InChIKey of (19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one?
The InChIKey is UXCHQEMOYWXTPF-SECBINFHSA-N. The full InChI is InChI=1S/C20H16FN7O2/c1-9-13-6-11(21)3-4-12(13)17-18(27-28(2)26-17)19(29)14-8-24-25-16(14)10-5-15(30-9)20(22)23-7-10/h3-9H,1-2H3,(H2,22,23)(H,24,25)/t9-/m1/s1.
What are the key properties of (19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one?
(19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one has a molecular weight of 405.39 g/mol, XLogP of 2.67, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-7-one is sourced from PubChem (CID 170792007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).