3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C27H27F2N3O4 — CID 167283186

IUPAC3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC=CCOc1c(C(c2ccccc2)N2CN([C@@H](C)CC)C(=O)c3c(O)c(=O)ccn32)ccc(F)c1F
InChIInChI=1S/C27H27F2N3O4/c1-4-15-36-26-19(11-12-20(28)22(26)29)23(18-9-7-6-8-10-18)32-16-30(17(3)5-2)27(35)24-25(34)21(33)13-14-31(24)32/h4,6-14,17,23,34H,1,5,15-16H2,2-3H3/t17-,23?/m0/s1
InChIKeyBCSMPAPBWFCHCV-NVHKAFQKSA-N
MW495.53 g/mol
LogP4.34
Rot. Bonds8

About 3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 167283186) has the molecular formula C27H27F2N3O4 and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID167283186
Molecular FormulaC27H27F2N3O4
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC=CCOc1c(C(c2ccccc2)N2CN([C@@H](C)CC)C(=O)c3c(O)c(=O)ccn32)ccc(F)c1F
InChIInChI=1S/C27H27F2N3O4/c1-4-15-36-26-19(11-12-20(28)22(26)29)23(18-9-7-6-8-10-18)32-16-30(17(3)5-2)27(35)24-25(34)21(33)13-14-31(24)32/h4,6-14,17,23,34H,1,5,15-16H2,2-3H3/t17-,23?/m0/s1
InChIKeyBCSMPAPBWFCHCV-NVHKAFQKSA-N
XLogP4.34
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 167283186) is 3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is C=CCOc1c(C(c2ccccc2)N2CN([C@@H](C)CC)C(=O)c3c(O)c(=O)ccn32)ccc(F)c1F.
What is the InChIKey of 3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is BCSMPAPBWFCHCV-NVHKAFQKSA-N. The full InChI is InChI=1S/C27H27F2N3O4/c1-4-15-36-26-19(11-12-20(28)22(26)29)23(18-9-7-6-8-10-18)32-16-30(17(3)5-2)27(35)24-25(34)21(33)13-14-31(24)32/h4,6-14,17,23,34H,1,5,15-16H2,2-3H3/t17-,23?/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 495.53 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-1-[(R)-(3,4-difluoro-2-prop-2-enoxyphenyl)-phenylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 167283186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).