[(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol

C22H18ClFN4O3 — CID 67412556

IUPAC[(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5cc(Cl)c(F)cc5[nH]4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C22H18ClFN4O3/c1-30-13-5-6-20(25-9-13)28-12(10-29)11-31-21-14(3-2-4-19(21)28)22-26-17-7-15(23)16(24)8-18(17)27-22/h2-9,12,29H,10-11H2,1H3,(H,26,27)/t12-/m0/s1
InChIKeyKALRQYKXWDYSRI-LBPRGKRZSA-N
MW440.86 g/mol
LogP4.32
Rot. Bonds4

About [(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol

[(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (PubChem CID 67412556) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is [(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
PubChem CID67412556
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name[(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5cc(Cl)c(F)cc5[nH]4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C22H18ClFN4O3/c1-30-13-5-6-20(25-9-13)28-12(10-29)11-31-21-14(3-2-4-19(21)28)22-26-17-7-15(23)16(24)8-18(17)27-22/h2-9,12,29H,10-11H2,1H3,(H,26,27)/t12-/m0/s1
InChIKeyKALRQYKXWDYSRI-LBPRGKRZSA-N
XLogP4.32
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The IUPAC name of [(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (CID 67412556) is [(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.
What is the SMILES notation for [(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The canonical SMILES for [(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is COc1ccc(N2c3cccc(-c4nc5cc(Cl)c(F)cc5[nH]4)c3OC[C@@H]2CO)nc1.
What is the InChIKey of [(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The InChIKey is KALRQYKXWDYSRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-30-13-5-6-20(25-9-13)28-12(10-29)11-31-21-14(3-2-4-19(21)28)22-26-17-7-15(23)16(24)8-18(17)27-22/h2-9,12,29H,10-11H2,1H3,(H,26,27)/t12-/m0/s1.
What are the key properties of [(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
[(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol has a molecular weight of 440.86 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is sourced from PubChem (CID 67412556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).