4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C24H17ClF6N4O4 — CID 143166366

IUPAC4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=NCc1cnc(N2CCOc3c(C(=O)Nc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cccc32)c(Cl)c1
InChIInChI=1S/C24H17ClF6N4O4/c25-17-10-13(12-33-38)11-32-20(17)35-8-9-39-19-16(2-1-3-18(19)35)21(36)34-15-6-4-14(5-7-15)22(37,23(26,27)28)24(29,30)31/h1-7,10-11,37H,8-9,12H2,(H,34,36)
InChIKeyJNTHHFORLLGHTQ-UHFFFAOYSA-N
MW574.87 g/mol
LogP6.10
Rot. Bonds6

About 4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 143166366) has the molecular formula C24H17ClF6N4O4 and a molecular weight of 574.87 g/mol. Its IUPAC name is 4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID143166366
Molecular FormulaC24H17ClF6N4O4
Molecular Weight574.87 g/mol
Exact Mass574.08
IUPAC Name4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=NCc1cnc(N2CCOc3c(C(=O)Nc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cccc32)c(Cl)c1
InChIInChI=1S/C24H17ClF6N4O4/c25-17-10-13(12-33-38)11-32-20(17)35-8-9-39-19-16(2-1-3-18(19)35)21(36)34-15-6-4-14(5-7-15)22(37,23(26,27)28)24(29,30)31/h1-7,10-11,37H,8-9,12H2,(H,34,36)
InChIKeyJNTHHFORLLGHTQ-UHFFFAOYSA-N
XLogP6.10
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.87
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 143166366) is 4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=NCc1cnc(N2CCOc3c(C(=O)Nc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)cccc32)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is JNTHHFORLLGHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF6N4O4/c25-17-10-13(12-33-38)11-32-20(17)35-8-9-39-19-16(2-1-3-18(19)35)21(36)34-15-6-4-14(5-7-15)22(37,23(26,27)28)24(29,30)31/h1-7,10-11,37H,8-9,12H2,(H,34,36).
What are the key properties of 4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 574.87 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(nitrosomethyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 143166366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).