(12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one

C23H24FN5O3 — CID 156812427

IUPAC(12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
SMILESO=C1[C@H](OC2CCC2)C[C@H]2COc3ccn4ncc(c4n3)-c3cc(F)cc(c3)NCCN12
InChIInChI=1S/C23H24FN5O3/c24-15-8-14-9-16(10-15)25-5-7-28-17(11-20(23(28)30)32-18-2-1-3-18)13-31-21-4-6-29-22(27-21)19(14)12-26-29/h4,6,8-10,12,17-18,20,25H,1-3,5,7,11,13H2/t17-,20+/m0/s1
InChIKeyNKXLHVBOEOBLSK-FXAWDEMLSA-N
MW437.48 g/mol
LogP2.88
Rot. Bonds2

About (12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one

(12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one (PubChem CID 156812427) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is (12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one.

Molecular Properties

Compound Name(12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
PubChem CID156812427
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name(12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
SMILESO=C1[C@H](OC2CCC2)C[C@H]2COc3ccn4ncc(c4n3)-c3cc(F)cc(c3)NCCN12
InChIInChI=1S/C23H24FN5O3/c24-15-8-14-9-16(10-15)25-5-7-28-17(11-20(23(28)30)32-18-2-1-3-18)13-31-21-4-6-29-22(27-21)19(14)12-26-29/h4,6,8-10,12,17-18,20,25H,1-3,5,7,11,13H2/t17-,20+/m0/s1
InChIKeyNKXLHVBOEOBLSK-FXAWDEMLSA-N
XLogP2.88
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one with MolForge

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Related Compounds

(12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812448
(12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 166685536
(12R,14S)-4-ethoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812397
(12R,14S)-4-[[(Z)-4-aminobut-3-en-2-ylidene]amino]-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812382
(12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile
CID 156812314
(12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812404
4-(1,2,4-oxadiazol-3-yl)-11-propyl-13-oxa-7,10,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-10-carbaldehyde
CID 166685541
(12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one
CID 177366239
(15R)-4-fluoro-7-oxa-11,17,21,22,25-pentazapentacyclo[16.5.2.12,6.011,15.021,24]hexacosa-1(24),2(26),3,5,18(25),19,22-heptaene
CID 137013977
14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene
CID 90451143
4-fluoro-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-one
CID 144702355
4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
CID 118372844

Frequently Asked Questions

What is the IUPAC name of (12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The IUPAC name of (12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one (CID 156812427) is (12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one.
What is the SMILES notation for (12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The canonical SMILES for (12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one is O=C1[C@H](OC2CCC2)C[C@H]2COc3ccn4ncc(c4n3)-c3cc(F)cc(c3)NCCN12.
What is the InChIKey of (12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
The InChIKey is NKXLHVBOEOBLSK-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H24FN5O3/c24-15-8-14-9-16(10-15)25-5-7-28-17(11-20(23(28)30)32-18-2-1-3-18)13-31-21-4-6-29-22(27-21)19(14)12-26-29/h4,6,8-10,12,17-18,20,25H,1-3,5,7,11,13H2/t17-,20+/m0/s1.
What are the key properties of (12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one?
(12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one has a molecular weight of 437.48 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one is sourced from PubChem (CID 156812427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).