(1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone

C23H21FN6O2 — CID 170102831

IUPAC(1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone
SMILESO=C(N1CCC(c2cccc(-c3onc4ccc(-c5nn[nH]n5)cc34)c2)CC1)C1(F)CC1
InChIInChI=1S/C23H21FN6O2/c24-23(8-9-23)22(31)30-10-6-14(7-11-30)15-2-1-3-16(12-15)20-18-13-17(21-25-28-29-26-21)4-5-19(18)27-32-20/h1-5,12-14H,6-11H2,(H,25,26,28,29)
InChIKeyAIVMQTPQPAWJNH-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.88
Rot. Bonds4

About (1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone

(1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone (PubChem CID 170102831) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is (1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone
PubChem CID170102831
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name(1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone
SMILESO=C(N1CCC(c2cccc(-c3onc4ccc(-c5nn[nH]n5)cc34)c2)CC1)C1(F)CC1
InChIInChI=1S/C23H21FN6O2/c24-23(8-9-23)22(31)30-10-6-14(7-11-30)15-2-1-3-16(12-15)20-18-13-17(21-25-28-29-26-21)4-5-19(18)27-32-20/h1-5,12-14H,6-11H2,(H,25,26,28,29)
InChIKeyAIVMQTPQPAWJNH-UHFFFAOYSA-N
XLogP3.88
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone?
The IUPAC name of (1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone (CID 170102831) is (1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone is O=C(N1CCC(c2cccc(-c3onc4ccc(-c5nn[nH]n5)cc34)c2)CC1)C1(F)CC1.
What is the InChIKey of (1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone?
The InChIKey is AIVMQTPQPAWJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c24-23(8-9-23)22(31)30-10-6-14(7-11-30)15-2-1-3-16(12-15)20-18-13-17(21-25-28-29-26-21)4-5-19(18)27-32-20/h1-5,12-14H,6-11H2,(H,25,26,28,29).
What are the key properties of (1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone?
(1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone has a molecular weight of 432.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclopropyl)-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 170102831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).