(10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One

C21H22FN5O2 — CID 90644193

IUPAC(16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
SMILESC[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=C(C(=NN3C)C)C4=CC(=C(N=C4)N)O1)C
InChIInChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1
InChIKeyASQDMAQHZGURLM-GFCCVEGCSA-N
MW395.40 g/mol
LogP1.90
Rot. Bonds

About (10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One

(10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One (PubChem CID 90644193) has the molecular formula C21H22FN5O2 and a molecular weight of 395.40 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one.

Molecular Properties

Compound Name(10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One
PubChem CID90644193
Molecular FormulaC21H22FN5O2
Molecular Weight395.40 g/mol
Exact Mass395.18
IUPAC Name(16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
SMILESC[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=C(C(=NN3C)C)C4=CC(=C(N=C4)N)O1)C
InChIInChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1
InChIKeyASQDMAQHZGURLM-GFCCVEGCSA-N
XLogP1.90
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity610

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One with MolForge

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Related Compounds

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CID 71731823
2-[(1r)-1-{[3-Amino-6-(2-Methoxypyridin-3-Yl)pyrazin-2-Yl]oxy}ethyl]-4-Fluoro-N-Methylbenzamide
CID 73819542
(10r)-7-Amino-3-Cyclopropyl-12-Fluoro-1,10,16-Trimethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One
CID 73819548
19-Amino-13-fluoro-3,5,8-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
CID 71731827
14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine
CID 71732092
Lorlatinib(Pf 06463922)
CID 78162481
(16R)-19-amino-13-fluoro-3-methoxy-5,8,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one
CID 89807790
(16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile
CID 89808089
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Zidesamtinib
CID 166560233
2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide
CID 90644195
(16R)-19-amino-13-fluoro-4,16-dimethyl-9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 90644196

Frequently Asked Questions

What is the IUPAC name of (10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One?
The IUPAC name of (10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One (CID 90644193) is (16R)-19-amino-13-fluoro-3,5,8,16-tetramethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one.
What is the SMILES notation for (10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One?
The canonical SMILES for (10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One is C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=C(C(=NN3C)C)C4=CC(=C(N=C4)N)O1)C.
What is the InChIKey of (10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One?
The InChIKey is ASQDMAQHZGURLM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1.
What are the key properties of (10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One?
(10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One has a molecular weight of 395.40 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One is sourced from PubChem (CID 90644193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).