N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C21H22F2N4O2S — CID 139355449

IUPACN-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESCc1cnn2c1-c1cc(C(=O)N[C@H](CCN)Cc3cc(F)cc(F)c3)sc1OCC2
InChIInChI=1S/C21H22F2N4O2S/c1-12-11-25-27-4-5-29-21-17(19(12)27)10-18(30-21)20(28)26-16(2-3-24)8-13-6-14(22)9-15(23)7-13/h6-7,9-11,16H,2-5,8,24H2,1H3,(H,26,28)/t16-/m1/s1
InChIKeyDEPLQNPXWABTAO-MRXNPFEDSA-N
MW432.50 g/mol
LogP3.28
Rot. Bonds6

About N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 139355449) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
PubChem CID139355449
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESCc1cnn2c1-c1cc(C(=O)N[C@H](CCN)Cc3cc(F)cc(F)c3)sc1OCC2
InChIInChI=1S/C21H22F2N4O2S/c1-12-11-25-27-4-5-29-21-17(19(12)27)10-18(30-21)20(28)26-16(2-3-24)8-13-6-14(22)9-15(23)7-13/h6-7,9-11,16H,2-5,8,24H2,1H3,(H,26,28)/t16-/m1/s1
InChIKeyDEPLQNPXWABTAO-MRXNPFEDSA-N
XLogP3.28
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The IUPAC name of N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 139355449) is N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is Cc1cnn2c1-c1cc(C(=O)N[C@H](CCN)Cc3cc(F)cc(F)c3)sc1OCC2.
What is the InChIKey of N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The InChIKey is DEPLQNPXWABTAO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-12-11-25-27-4-5-29-21-17(19(12)27)10-18(30-21)20(28)26-16(2-3-24)8-13-6-14(22)9-15(23)7-13/h6-7,9-11,16H,2-5,8,24H2,1H3,(H,26,28)/t16-/m1/s1.
What are the key properties of N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 139355449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).