(3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

C19H19FN6O2 — CID 155324173

IUPAC(3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESC[C@H]1Nc2ccn3nc(N)c(c3n2)C(=O)NC[C@@]2(C)Cc3cc(F)cc1c3O2
InChIInChI=1S/C19H19FN6O2/c1-9-12-6-11(20)5-10-7-19(2,28-15(10)12)8-22-18(27)14-16(21)25-26-4-3-13(23-9)24-17(14)26/h3-6,9H,7-8H2,1-2H3,(H2,21,25)(H,22,27)(H,23,24)/t9-,19-/m1/s1
InChIKeyOHIKHZFSGQMGGD-AYLIAGHASA-N
MW382.40 g/mol
LogP2.06
Rot. Bonds

About (3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

(3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (PubChem CID 155324173) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is (3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
PubChem CID155324173
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name(3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESC[C@H]1Nc2ccn3nc(N)c(c3n2)C(=O)NC[C@@]2(C)Cc3cc(F)cc1c3O2
InChIInChI=1S/C19H19FN6O2/c1-9-12-6-11(20)5-10-7-19(2,28-15(10)12)8-22-18(27)14-16(21)25-26-4-3-13(23-9)24-17(14)26/h3-6,9H,7-8H2,1-2H3,(H2,21,25)(H,22,27)(H,23,24)/t9-,19-/m1/s1
InChIKeyOHIKHZFSGQMGGD-AYLIAGHASA-N
XLogP2.06
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The IUPAC name of (3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (CID 155324173) is (3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The canonical SMILES for (3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is C[C@H]1Nc2ccn3nc(N)c(c3n2)C(=O)NC[C@@]2(C)Cc3cc(F)cc1c3O2.
What is the InChIKey of (3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The InChIKey is OHIKHZFSGQMGGD-AYLIAGHASA-N. The full InChI is InChI=1S/C19H19FN6O2/c1-9-12-6-11(20)5-10-7-19(2,28-15(10)12)8-22-18(27)14-16(21)25-26-4-3-13(23-9)24-17(14)26/h3-6,9H,7-8H2,1-2H3,(H2,21,25)(H,22,27)(H,23,24)/t9-,19-/m1/s1.
What are the key properties of (3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
(3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one has a molecular weight of 382.40 g/mol, XLogP of 2.06, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11R)-16-amino-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 155324173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).