(3R)-6-fluoro-3-methyl-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

C18H16FN5O2 — CID 155324022

IUPAC(3R)-6-fluoro-3-methyl-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]1Nc2ccn3ncc(c3n2)C(=O)NCC2Cc3cc(F)cc1c3O2
InChIInChI=1S/C18H16FN5O2/c1-9-13-6-11(19)4-10-5-12(26-16(10)13)7-20-18(25)14-8-21-24-3-2-15(22-9)23-17(14)24/h2-4,6,8-9,12H,5,7H2,1H3,(H,20,25)(H,22,23)/t9-,12?/m1/s1
InChIKeySSEZULRYZRTZPF-PKEIRNPWSA-N
MW353.36 g/mol
LogP2.09
Rot. Bonds

About (3R)-6-fluoro-3-methyl-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)-6-fluoro-3-methyl-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 155324022) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is (3R)-6-fluoro-3-methyl-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)-6-fluoro-3-methyl-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 CID155324022
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name(3R)-6-fluoro-3-methyl-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]1Nc2ccn3ncc(c3n2)C(=O)NCC2Cc3cc(F)cc1c3O2
InChIInChI=1S/C18H16FN5O2/c1-9-13-6-11(19)4-10-5-12(26-16(10)13)7-20-18(25)14-8-21-24-3-2-15(22-9)23-17(14)24/h2-4,6,8-9,12H,5,7H2,1H3,(H,20,25)(H,22,23)/t9-,12?/m1/s1
InChIKeySSEZULRYZRTZPF-PKEIRNPWSA-N
XLogP2.09
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-6-fluoro-3-methyl-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)-6-fluoro-3-methyl-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)-6-fluoro-3-methyl-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 155324022) is (3R)-6-fluoro-3-methyl-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)-6-fluoro-3-methyl-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)-6-fluoro-3-methyl-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]1Nc2ccn3ncc(c3n2)C(=O)NCC2Cc3cc(F)cc1c3O2.
What is the InChIKey of (3R)-6-fluoro-3-methyl-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 SSEZULRYZRTZPF-PKEIRNPWSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-9-13-6-11(19)4-10-5-12(26-16(10)13)7-20-18(25)14-8-21-24-3-2-15(22-9)23-17(14)24/h2-4,6,8-9,12H,5,7H2,1H3,(H,20,25)(H,22,23)/t9-,12?/m1/s1.
What are the key properties of (3R)-6-fluoro-3-methyl-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)-6-fluoro-3-methyl-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 353.36 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-fluoro-3-methyl-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 155324022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).